N-(5-bromoisoquinolin-1-yl)-2-methylbutane-1,4-diamine

C14H18BrN3 — CID 106543454

IUPACN-(5-bromoisoquinolin-1-yl)-2-methylbutane-1,4-diamine
SMILESCC(CCN)CNc1nccc2c(Br)cccc12
InChIInChI=1S/C14H18BrN3/c1-10(5-7-16)9-18-14-12-3-2-4-13(15)11(12)6-8-17-14/h2-4,6,8,10H,5,7,9,16H2,1H3,(H,17,18)
InChIKeyMQESAWPZCQLSRL-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.39
Rot. Bonds5

About N-(5-bromoisoquinolin-1-yl)-2-methylbutane-1,4-diamine

N-(5-bromoisoquinolin-1-yl)-2-methylbutane-1,4-diamine (PubChem CID 106543454) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is N-(5-bromoisoquinolin-1-yl)-2-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(5-bromoisoquinolin-1-yl)-2-methylbutane-1,4-diamine
PubChem CID106543454
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC NameN-(5-bromoisoquinolin-1-yl)-2-methylbutane-1,4-diamine
SMILESCC(CCN)CNc1nccc2c(Br)cccc12
InChIInChI=1S/C14H18BrN3/c1-10(5-7-16)9-18-14-12-3-2-4-13(15)11(12)6-8-17-14/h2-4,6,8,10H,5,7,9,16H2,1H3,(H,17,18)
InChIKeyMQESAWPZCQLSRL-UHFFFAOYSA-N
XLogP3.39
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-(5-bromoisoquinolin-1-yl)butane-1,2-diamine
CID 106540633
1-N-(5-bromoisoquinolin-1-yl)-4-methylpentane-1,2-diamine
CID 107159352
5-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine
CID 106538482
5-bromo-N-(2-phenylpropyl)isoquinolin-1-amine
CID 106539446
2-methyl-N-(3-methyl-2-pyridinyl)butane-1,4-diamine
CID 66106814
2-N-(5-bromoisoquinolin-1-yl)-2-methylbutane-2,3-diamine
CID 106543589
2-N-(5-bromoisoquinolin-1-yl)pentane-1,2-diamine
CID 106540738
5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine
CID 106542700
N-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine
CID 106543452
4-[(5-bromoisoquinolin-1-yl)amino]-3-methoxybutanoic acid
CID 106536504
3-[(5-bromoisoquinolin-1-yl)amino]-2,2-dimethylpropan-1-ol
CID 103888994
5-bromo-N-(4-methoxybutan-2-yl)isoquinolin-1-amine
CID 106538805

Frequently Asked Questions

What is the IUPAC name of N-(5-bromoisoquinolin-1-yl)-2-methylbutane-1,4-diamine?
The IUPAC name of N-(5-bromoisoquinolin-1-yl)-2-methylbutane-1,4-diamine (CID 106543454) is N-(5-bromoisoquinolin-1-yl)-2-methylbutane-1,4-diamine.
What is the SMILES notation for N-(5-bromoisoquinolin-1-yl)-2-methylbutane-1,4-diamine?
The canonical SMILES for N-(5-bromoisoquinolin-1-yl)-2-methylbutane-1,4-diamine is CC(CCN)CNc1nccc2c(Br)cccc12.
What is the InChIKey of N-(5-bromoisoquinolin-1-yl)-2-methylbutane-1,4-diamine?
The InChIKey is MQESAWPZCQLSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-10(5-7-16)9-18-14-12-3-2-4-13(15)11(12)6-8-17-14/h2-4,6,8,10H,5,7,9,16H2,1H3,(H,17,18).
What are the key properties of N-(5-bromoisoquinolin-1-yl)-2-methylbutane-1,4-diamine?
N-(5-bromoisoquinolin-1-yl)-2-methylbutane-1,4-diamine has a molecular weight of 308.22 g/mol, XLogP of 3.39, 5 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)-2-methylbutane-1,4-diamine is sourced from PubChem (CID 106543454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).