N-(5-bromopentyl)-7-methoxy-N-methylisoquinolin-1-amine

C16H21BrN2O — CID 107205211

IUPACN-(5-bromopentyl)-7-methoxy-N-methylisoquinolin-1-amine
SMILESCOc1ccc2ccnc(N(C)CCCCCBr)c2c1
InChIInChI=1S/C16H21BrN2O/c1-19(11-5-3-4-9-17)16-15-12-14(20-2)7-6-13(15)8-10-18-16/h6-8,10,12H,3-5,9,11H2,1-2H3
InChIKeyUSRKUYVZXCIXOY-UHFFFAOYSA-N
MW337.26 g/mol
LogP4.24
Rot. Bonds7

About N-(5-bromopentyl)-7-methoxy-N-methylisoquinolin-1-amine

N-(5-bromopentyl)-7-methoxy-N-methylisoquinolin-1-amine (PubChem CID 107205211) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is N-(5-bromopentyl)-7-methoxy-N-methylisoquinolin-1-amine.

Molecular Properties

Compound NameN-(5-bromopentyl)-7-methoxy-N-methylisoquinolin-1-amine
PubChem CID107205211
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC NameN-(5-bromopentyl)-7-methoxy-N-methylisoquinolin-1-amine
SMILESCOc1ccc2ccnc(N(C)CCCCCBr)c2c1
InChIInChI=1S/C16H21BrN2O/c1-19(11-5-3-4-9-17)16-15-12-14(20-2)7-6-13(15)8-10-18-16/h6-8,10,12H,3-5,9,11H2,1-2H3
InChIKeyUSRKUYVZXCIXOY-UHFFFAOYSA-N
XLogP4.24
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(5-bromopentyl)-7-methoxy-N-methylisoquinolin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-bromopropyl)-7-methoxy-N-propan-2-ylisoquinolin-1-amine
CID 106542939
N'-(7-methoxyisoquinolin-1-yl)-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 106542308
1-N-(7-methoxyisoquinolin-1-yl)-1-N,4-dimethylpentane-1,3-diamine
CID 106541030
N'-(6-methoxyisoquinolin-1-yl)-N,N'-dimethylpropane-1,3-diamine
CID 106536904
ethyl 3-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoate
CID 106541958
N'-(2-aminoethyl)-N'-(7-methoxyisoquinolin-1-yl)ethane-1,2-diamine
CID 106542337
N-[(3-aminocyclobutyl)methyl]-7-methoxy-N-methylisoquinolin-1-amine
CID 106543443
4-[(6-methoxyisoquinolin-1-yl)-methylamino]butan-2-ol
CID 106541598
N-butyl-N,7-dimethylisoquinolin-1-amine
CID 142242673
N-(2-bromoethyl)-6-methoxy-N-propan-2-ylisoquinolin-1-amine
CID 106542836
2-[(7-methoxyisoquinolin-1-yl)-methylamino]propanoic acid
CID 106536110
3-N-(7-methoxyisoquinolin-1-yl)-3-N-methylbutane-1,3-diamine
CID 106536587

Frequently Asked Questions

What is the IUPAC name of N-(5-bromopentyl)-7-methoxy-N-methylisoquinolin-1-amine?
The IUPAC name of N-(5-bromopentyl)-7-methoxy-N-methylisoquinolin-1-amine (CID 107205211) is N-(5-bromopentyl)-7-methoxy-N-methylisoquinolin-1-amine.
What is the SMILES notation for N-(5-bromopentyl)-7-methoxy-N-methylisoquinolin-1-amine?
The canonical SMILES for N-(5-bromopentyl)-7-methoxy-N-methylisoquinolin-1-amine is COc1ccc2ccnc(N(C)CCCCCBr)c2c1.
What is the InChIKey of N-(5-bromopentyl)-7-methoxy-N-methylisoquinolin-1-amine?
The InChIKey is USRKUYVZXCIXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-19(11-5-3-4-9-17)16-15-12-14(20-2)7-6-13(15)8-10-18-16/h6-8,10,12H,3-5,9,11H2,1-2H3.
What are the key properties of N-(5-bromopentyl)-7-methoxy-N-methylisoquinolin-1-amine?
N-(5-bromopentyl)-7-methoxy-N-methylisoquinolin-1-amine has a molecular weight of 337.26 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopentyl)-7-methoxy-N-methylisoquinolin-1-amine is sourced from PubChem (CID 107205211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).