N-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine

C14H17ClN2O — CID 106542770

IUPACN-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine
SMILESCOc1ccc2ccnc(NCC(C)CCl)c2c1
InChIInChI=1S/C14H17ClN2O/c1-10(8-15)9-17-14-13-7-12(18-2)4-3-11(13)5-6-16-14/h3-7,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyNNTLWTHONKKZJL-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.53
Rot. Bonds5

About N-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine

N-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine (PubChem CID 106542770) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is N-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine
PubChem CID106542770
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC NameN-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine
SMILESCOc1ccc2ccnc(NCC(C)CCl)c2c1
InChIInChI=1S/C14H17ClN2O/c1-10(8-15)9-17-14-13-7-12(18-2)4-3-11(13)5-6-16-14/h3-7,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyNNTLWTHONKKZJL-UHFFFAOYSA-N
XLogP3.53
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylbutyl)-7-methoxyisoquinolin-1-amine
CID 106538802
7-methoxy-N-(2-methylsulfinylpropyl)isoquinolin-1-amine
CID 106539651
N-(2-chloro-4,4-dimethylpentyl)-7-methoxyisoquinolin-1-amine
CID 107156112
N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine
CID 106542661
2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-3-methylbutanoic acid
CID 106536242
N-(2-chloroprop-2-enyl)-7-methoxyisoquinolin-1-amine
CID 106539492
3-ethyl-1-[(7-methoxyisoquinolin-1-yl)amino]pentan-2-ol
CID 106287689
1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine
CID 106127613
7-methoxy-N-(3-methylbutan-2-yl)isoquinolin-1-amine
CID 106537442
1-[2-[(7-methoxyisoquinolin-1-yl)amino]ethylamino]propan-2-ol
CID 106541080
N-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine
CID 106542820
N-(2-ethylbutyl)-6-methoxyisoquinolin-1-amine
CID 106539875

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine?
The IUPAC name of N-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine (CID 106542770) is N-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine?
The canonical SMILES for N-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine is COc1ccc2ccnc(NCC(C)CCl)c2c1.
What is the InChIKey of N-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine?
The InChIKey is NNTLWTHONKKZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-10(8-15)9-17-14-13-7-12(18-2)4-3-11(13)5-6-16-14/h3-7,10H,8-9H2,1-2H3,(H,16,17).
What are the key properties of N-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine?
N-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine has a molecular weight of 264.76 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106542770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).