N-(5-bromoisoquinolin-1-yl)-1-cyclohexylethane-1,2-diamine

C17H22BrN3 — CID 106540984

IUPACN-(5-bromoisoquinolin-1-yl)-1-cyclohexylethane-1,2-diamine
SMILESNCC(Nc1nccc2c(Br)cccc12)C1CCCCC1
InChIInChI=1S/C17H22BrN3/c18-15-8-4-7-14-13(15)9-10-20-17(14)21-16(11-19)12-5-2-1-3-6-12/h4,7-10,12,16H,1-3,5-6,11,19H2,(H,20,21)
InChIKeyZXDSQYQLLZUVHM-UHFFFAOYSA-N
MW348.29 g/mol
LogP4.32
Rot. Bonds4

About N-(5-bromoisoquinolin-1-yl)-1-cyclohexylethane-1,2-diamine

N-(5-bromoisoquinolin-1-yl)-1-cyclohexylethane-1,2-diamine (PubChem CID 106540984) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is N-(5-bromoisoquinolin-1-yl)-1-cyclohexylethane-1,2-diamine.

Molecular Properties

Compound NameN-(5-bromoisoquinolin-1-yl)-1-cyclohexylethane-1,2-diamine
PubChem CID106540984
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC NameN-(5-bromoisoquinolin-1-yl)-1-cyclohexylethane-1,2-diamine
SMILESNCC(Nc1nccc2c(Br)cccc12)C1CCCCC1
InChIInChI=1S/C17H22BrN3/c18-15-8-4-7-14-13(15)9-10-20-17(14)21-16(11-19)12-5-2-1-3-6-12/h4,7-10,12,16H,1-3,5-6,11,19H2,(H,20,21)
InChIKeyZXDSQYQLLZUVHM-UHFFFAOYSA-N
XLogP4.32
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-(5-bromoisoquinolin-1-yl)pentane-1,2-diamine
CID 106540738
N-(2-bromophenyl)-1-cyclopentylethane-1,2-diamine
CID 65385964
2-[(2-amino-1-cyclohexylethyl)amino]-3-chloropyridine-4-carbonitrile
CID 107061374
1-cyclohexyl-N-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115309440
N'-(5-bromoisoquinolin-1-yl)-N-cyclopropylethane-1,2-diamine
CID 106540509
[2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclohexyl]methanol
CID 106538976
2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol
CID 103888779
5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine
CID 106542700
N-[1-(aminomethyl)cyclobutyl]-5-bromoisoquinolin-1-amine
CID 106543596
5-bromo-N-(piperidin-2-ylmethyl)isoquinolin-1-amine
CID 106540424
5-bromo-N-[[2-(chloromethyl)cyclohexyl]methyl]isoquinolin-1-amine
CID 106542787
methyl 2-[(2-amino-1-cyclohexylethyl)amino]pyridine-3-carboxylate
CID 115309539

Frequently Asked Questions

What is the IUPAC name of N-(5-bromoisoquinolin-1-yl)-1-cyclohexylethane-1,2-diamine?
The IUPAC name of N-(5-bromoisoquinolin-1-yl)-1-cyclohexylethane-1,2-diamine (CID 106540984) is N-(5-bromoisoquinolin-1-yl)-1-cyclohexylethane-1,2-diamine.
What is the SMILES notation for N-(5-bromoisoquinolin-1-yl)-1-cyclohexylethane-1,2-diamine?
The canonical SMILES for N-(5-bromoisoquinolin-1-yl)-1-cyclohexylethane-1,2-diamine is NCC(Nc1nccc2c(Br)cccc12)C1CCCCC1.
What is the InChIKey of N-(5-bromoisoquinolin-1-yl)-1-cyclohexylethane-1,2-diamine?
The InChIKey is ZXDSQYQLLZUVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c18-15-8-4-7-14-13(15)9-10-20-17(14)21-16(11-19)12-5-2-1-3-6-12/h4,7-10,12,16H,1-3,5-6,11,19H2,(H,20,21).
What are the key properties of N-(5-bromoisoquinolin-1-yl)-1-cyclohexylethane-1,2-diamine?
N-(5-bromoisoquinolin-1-yl)-1-cyclohexylethane-1,2-diamine has a molecular weight of 348.29 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromoisoquinolin-1-yl)-1-cyclohexylethane-1,2-diamine is sourced from PubChem (CID 106540984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).