3-(8-bromo-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine

C14H22BrN3 — CID 84645439

IUPAC3-(8-bromo-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine
SMILESCc1cc(Br)cc2c1N(CCCN)CCCN2C
InChIInChI=1S/C14H22BrN3/c1-11-9-12(15)10-13-14(11)18(7-3-5-16)8-4-6-17(13)2/h9-10H,3-8,16H2,1-2H3
InChIKeyKYPXVDKNLZSDCO-UHFFFAOYSA-N
MW312.26 g/mol
LogP2.75
Rot. Bonds3

About 3-(8-bromo-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine

3-(8-bromo-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine (PubChem CID 84645439) has the molecular formula C14H22BrN3 and a molecular weight of 312.26 g/mol. Its IUPAC name is 3-(8-bromo-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine.

Molecular Properties

Compound Name3-(8-bromo-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine
PubChem CID84645439
Molecular FormulaC14H22BrN3
Molecular Weight312.26 g/mol
Exact Mass311.10
IUPAC Name3-(8-bromo-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine
SMILESCc1cc(Br)cc2c1N(CCCN)CCCN2C
InChIInChI=1S/C14H22BrN3/c1-11-9-12(15)10-13-14(11)18(7-3-5-16)8-4-6-17(13)2/h9-10H,3-8,16H2,1-2H3
InChIKeyKYPXVDKNLZSDCO-UHFFFAOYSA-N
XLogP2.75
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(8-bromo-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine with MolForge

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Related Compounds

3-(7-ethyl-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)propan-1-amine
CID 84632932
2-amino-1-(8-bromo-5,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone
CID 84645427
3-(7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine
CID 84635075
2-(8-chloro-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)acetic acid
CID 84641047
3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
CID 79712364
2-(7-chloro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanamine
CID 84629586
3-(7-methyl-2,3-dihydroindol-1-yl)propan-1-amine
CID 83752989
N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]butane-1,4-diamine
CID 62094966
6-bromo-4-fluoro-1-methyl-2,3-dihydroindole
CID 71089596
7-bromo-1-methyl-3,4-dihydro-2H-quinoline
CID 82618152
1-(3-aminopropyl)-3-methylimidazolidin-2-one
CID 59225431
3-(1-butyl-3,4-dihydro-2H-quinolin-6-yl)propan-1-amine
CID 170867536

Frequently Asked Questions

What is the IUPAC name of 3-(8-bromo-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine?
The IUPAC name of 3-(8-bromo-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine (CID 84645439) is 3-(8-bromo-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine.
What is the SMILES notation for 3-(8-bromo-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine?
The canonical SMILES for 3-(8-bromo-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine is Cc1cc(Br)cc2c1N(CCCN)CCCN2C.
What is the InChIKey of 3-(8-bromo-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine?
The InChIKey is KYPXVDKNLZSDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3/c1-11-9-12(15)10-13-14(11)18(7-3-5-16)8-4-6-17(13)2/h9-10H,3-8,16H2,1-2H3.
What are the key properties of 3-(8-bromo-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine?
3-(8-bromo-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine has a molecular weight of 312.26 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-bromo-1,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)propan-1-amine is sourced from PubChem (CID 84645439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).