N'-(5-bromoisoquinolin-1-yl)-N-cyclopropylethane-1,2-diamine

C14H16BrN3 — CID 106540509

IUPACN'-(5-bromoisoquinolin-1-yl)-N-cyclopropylethane-1,2-diamine
SMILESBrc1cccc2c(NCCNC3CC3)nccc12
InChIInChI=1S/C14H16BrN3/c15-13-3-1-2-12-11(13)6-7-17-14(12)18-9-8-16-10-4-5-10/h1-3,6-7,10,16H,4-5,8-9H2,(H,17,18)
InChIKeyYPRSGWAJKZUWPD-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.16
Rot. Bonds5

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

N'-(5-bromoisoquinolin-1-yl)-N-cyclopropylethane-1,2-diamine (PubChem CID 106540509) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is N'-(5-bromoisoquinolin-1-yl)-N-cyclopropylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(5-bromoisoquinolin-1-yl)-N-cyclopropylethane-1,2-diamine
PubChem CID106540509
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC NameN'-(5-bromoisoquinolin-1-yl)-N-cyclopropylethane-1,2-diamine
SMILESBrc1cccc2c(NCCNC3CC3)nccc12
InChIInChI=1S/C14H16BrN3/c15-13-3-1-2-12-11(13)6-7-17-14(12)18-9-8-16-10-4-5-10/h1-3,6-7,10,16H,4-5,8-9H2,(H,17,18)
InChIKeyYPRSGWAJKZUWPD-UHFFFAOYSA-N
XLogP3.16
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(2-cyclopropylethyl)isoquinolin-1-amine
CID 106538925
N'-(3-bromo-2-pyridinyl)-N-cyclopropylethane-1,2-diamine
CID 62664309
5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine
CID 106538484
5-[(5-bromoisoquinolin-1-yl)amino]pentanamide
CID 106238554
5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine
CID 106537707
5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine
CID 103847057
[2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclopentyl]methanol
CID 106538971
2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol
CID 103888779
[2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclohexyl]methanol
CID 106538976
2-[[(5-bromoisoquinolin-1-yl)amino]methyl]cyclopentan-1-ol
CID 103847139
5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine
CID 113346423
N-(5-bromoisoquinolin-1-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 103911728

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromoisoquinolin-1-yl)-N-cyclopropylethane-1,2-diamine?
The IUPAC name of N'-(5-bromoisoquinolin-1-yl)-N-cyclopropylethane-1,2-diamine (CID 106540509) is N'-(5-bromoisoquinolin-1-yl)-N-cyclopropylethane-1,2-diamine.
What is the SMILES notation for N'-(5-bromoisoquinolin-1-yl)-N-cyclopropylethane-1,2-diamine?
The canonical SMILES for N'-(5-bromoisoquinolin-1-yl)-N-cyclopropylethane-1,2-diamine is Brc1cccc2c(NCCNC3CC3)nccc12.
What is the InChIKey of N'-(5-bromoisoquinolin-1-yl)-N-cyclopropylethane-1,2-diamine?
The InChIKey is YPRSGWAJKZUWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c15-13-3-1-2-12-11(13)6-7-17-14(12)18-9-8-16-10-4-5-10/h1-3,6-7,10,16H,4-5,8-9H2,(H,17,18).
What are the key properties of N'-(5-bromoisoquinolin-1-yl)-N-cyclopropylethane-1,2-diamine?
N'-(5-bromoisoquinolin-1-yl)-N-cyclopropylethane-1,2-diamine has a molecular weight of 306.21 g/mol, XLogP of 3.16, 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)-N-cyclopropylethane-1,2-diamine is sourced from PubChem (CID 106540509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).