4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;1,3-dibromopropane;methane;6-methyl-3,4-dihydro-2H-chromene;bis(6-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzoxazine);1-methylpiperazine

C66H108Br3N9O4 — CID 159233201

IUPAC4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;1,3-dibromopropane;methane;6-methyl-3,4-dihydro-2H-chromene;bis(6-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzoxazine);1-methylpiperazine
SMILESBrCCCBr.C.C.CN1CCNCC1.Cc1ccc2c(c1)CCCO2.Cc1ccc2c(c1)N(CCCBr)CCO2.Cc1ccc2c(c1)N(CCCN1CCN(C)CC1)CCO2.Cc1ccc2c(c1)N(CCCN1CCN(C)CC1)CCO2
InChIInChI=1S/2C17H27N3O.C12H16BrNO.C10H12O.C5H12N2.C3H6Br2.2CH4/c2*1-15-4-5-17-16(14-15)20(12-13-21-17)7-3-6-19-10-8-18(2)9-11-19;1-10-3-4-12-11(9-10)14(6-2-5-13)7-8-15-12;1-8-4-5-10-9(7-8)3-2-6-11-10;1-7-4-2-6-3-5-7;4-2-1-3-5;;/h2*4-5,14H,3,6-13H2,1-2H3;3-4,9H,2,5-8H2,1H3;4-5,7H,2-3,6H2,1H3;6H,2-5H2,1H3;1-3H2;2*1H4
InChIKeyKTDQSJZEHCDONQ-UHFFFAOYSA-N
MW1331.36 g/mol
LogP11.92
Rot. Bonds13

About 4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;1,3-dibromopropane;methane;6-methyl-3,4-dihydro-2H-chromene;bis(6-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzoxazine);1-methylpiperazine

4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;1,3-dibromopropane;methane;6-methyl-3,4-dihydro-2H-chromene;bis(6-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzoxazine);1-methylpiperazine (PubChem CID 159233201) has the molecular formula C66H108Br3N9O4 and a molecular weight of 1331.36 g/mol. Its IUPAC name is 4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;1,3-dibromopropane;methane;6-methyl-3,4-dihydro-2H-chromene;bis(6-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzoxazine);1-methylpiperazine.

Molecular Properties

Compound Name4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;1,3-dibromopropane;methane;6-methyl-3,4-dihydro-2H-chromene;bis(6-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzoxazine);1-methylpiperazine
PubChem CID159233201
Molecular FormulaC66H108Br3N9O4
Molecular Weight1331.36 g/mol
Exact Mass1327.61
IUPAC Name4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;1,3-dibromopropane;methane;6-methyl-3,4-dihydro-2H-chromene;bis(6-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzoxazine);1-methylpiperazine
SMILESBrCCCBr.C.C.CN1CCNCC1.Cc1ccc2c(c1)CCCO2.Cc1ccc2c(c1)N(CCCBr)CCO2.Cc1ccc2c(c1)N(CCCN1CCN(C)CC1)CCO2.Cc1ccc2c(c1)N(CCCN1CCN(C)CC1)CCO2
InChIInChI=1S/2C17H27N3O.C12H16BrNO.C10H12O.C5H12N2.C3H6Br2.2CH4/c2*1-15-4-5-17-16(14-15)20(12-13-21-17)7-3-6-19-10-8-18(2)9-11-19;1-10-3-4-12-11(9-10)14(6-2-5-13)7-8-15-12;1-8-4-5-10-9(7-8)3-2-6-11-10;1-7-4-2-6-3-5-7;4-2-1-3-5;;/h2*4-5,14H,3,6-13H2,1-2H3;3-4,9H,2,5-8H2,1H3;4-5,7H,2-3,6H2,1H3;6H,2-5H2,1H3;1-3H2;2*1H4
InChIKeyKTDQSJZEHCDONQ-UHFFFAOYSA-N
XLogP11.92
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.36
LogP ≤ 511.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;1,3-dibromopropane;methane;6-methyl-3,4-dihydro-2H-chromene;bis(6-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzoxazine);1-methylpiperazine with MolForge

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Related Compounds

4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 118225629
3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride
CID 159392979
2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine
CID 82096930
4,6-dimethyl-2,3-dihydro-1,4-benzoxazine;ethane
CID 90795245
ethane;7-methyl-2,3,4,5-tetrahydro-1-benzoxepine
CID 143911353
N-ethyl-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
CID 82096952
1-(3,4-dihydro-2H-chromen-6-yl)piperazine
CID 15485010
methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate
CID 118225615
N-(piperazin-1-ylmethyl)-3,4-dihydro-2H-chromen-6-amine
CID 115229797
2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile
CID 82096917
2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-[2-(methylsulfanylamino)ethyl]piperazin-1-yl]ethanone
CID 146554277
2-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-methylpiperazine
CID 116928055

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;1,3-dibromopropane;methane;6-methyl-3,4-dihydro-2H-chromene;bis(6-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzoxazine);1-methylpiperazine?
The IUPAC name of 4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;1,3-dibromopropane;methane;6-methyl-3,4-dihydro-2H-chromene;bis(6-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzoxazine);1-methylpiperazine (CID 159233201) is 4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;1,3-dibromopropane;methane;6-methyl-3,4-dihydro-2H-chromene;bis(6-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzoxazine);1-methylpiperazine.
What is the SMILES notation for 4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;1,3-dibromopropane;methane;6-methyl-3,4-dihydro-2H-chromene;bis(6-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzoxazine);1-methylpiperazine?
The canonical SMILES for 4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;1,3-dibromopropane;methane;6-methyl-3,4-dihydro-2H-chromene;bis(6-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzoxazine);1-methylpiperazine is BrCCCBr.C.C.CN1CCNCC1.Cc1ccc2c(c1)CCCO2.Cc1ccc2c(c1)N(CCCBr)CCO2.Cc1ccc2c(c1)N(CCCN1CCN(C)CC1)CCO2.Cc1ccc2c(c1)N(CCCN1CCN(C)CC1)CCO2.
What is the InChIKey of 4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;1,3-dibromopropane;methane;6-methyl-3,4-dihydro-2H-chromene;bis(6-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzoxazine);1-methylpiperazine?
The InChIKey is KTDQSJZEHCDONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H27N3O.C12H16BrNO.C10H12O.C5H12N2.C3H6Br2.2CH4/c2*1-15-4-5-17-16(14-15)20(12-13-21-17)7-3-6-19-10-8-18(2)9-11-19;1-10-3-4-12-11(9-10)14(6-2-5-13)7-8-15-12;1-8-4-5-10-9(7-8)3-2-6-11-10;1-7-4-2-6-3-5-7;4-2-1-3-5;;/h2*4-5,14H,3,6-13H2,1-2H3;3-4,9H,2,5-8H2,1H3;4-5,7H,2-3,6H2,1H3;6H,2-5H2,1H3;1-3H2;2*1H4.
What are the key properties of 4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;1,3-dibromopropane;methane;6-methyl-3,4-dihydro-2H-chromene;bis(6-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzoxazine);1-methylpiperazine?
4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;1,3-dibromopropane;methane;6-methyl-3,4-dihydro-2H-chromene;bis(6-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzoxazine);1-methylpiperazine has a molecular weight of 1331.36 g/mol, XLogP of 11.92, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;1,3-dibromopropane;methane;6-methyl-3,4-dihydro-2H-chromene;bis(6-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzoxazine);1-methylpiperazine is sourced from PubChem (CID 159233201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).