(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine

C17H18BrNO2 — CID 104851088

IUPAC(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
SMILESCc1cc(Br)cc(C(N)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C17H18BrNO2/c1-11-7-13(9-14(18)8-11)17(19)12-3-4-15-16(10-12)21-6-2-5-20-15/h3-4,7-10,17H,2,5-6,19H2,1H3
InChIKeyBZXNRBQJPCPGEB-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.97
Rot. Bonds2

About (3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine

(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine (PubChem CID 104851088) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is (3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine.

Molecular Properties

Compound Name(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
PubChem CID104851088
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
SMILESCc1cc(Br)cc(C(N)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C17H18BrNO2/c1-11-7-13(9-14(18)8-11)17(19)12-3-4-15-16(10-12)21-6-2-5-20-15/h3-4,7-10,17H,2,5-6,19H2,1H3
InChIKeyBZXNRBQJPCPGEB-UHFFFAOYSA-N
XLogP3.97
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine
CID 105143380
[(3-bromo-5-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydrazine
CID 105300978
(5-bromo-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 65308179
7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63438185
(3-bromo-5-methylphenyl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanamine
CID 104851102
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine
CID 43197415
(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 79981059
2,3-dihydro-1-benzofuran-5-yl-(3,5-dimethylphenyl)methanamine
CID 43198444
7-[chloro-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63429848
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol
CID 61101261
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine
CID 43464089
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine
CID 115604705

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
The IUPAC name of (3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine (CID 104851088) is (3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine.
What is the SMILES notation for (3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
The canonical SMILES for (3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine is Cc1cc(Br)cc(C(N)c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of (3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
The InChIKey is BZXNRBQJPCPGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-11-7-13(9-14(18)8-11)17(19)12-3-4-15-16(10-12)21-6-2-5-20-15/h3-4,7-10,17H,2,5-6,19H2,1H3.
What are the key properties of (3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine?
(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine has a molecular weight of 348.24 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine is sourced from PubChem (CID 104851088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).