N-[(4-bromophenyl)methyl]-5-methoxyisoquinolin-1-amine

C17H15BrN2O — CID 106537400

IUPACN-[(4-bromophenyl)methyl]-5-methoxyisoquinolin-1-amine
SMILESCOc1cccc2c(NCc3ccc(Br)cc3)nccc12
InChIInChI=1S/C17H15BrN2O/c1-21-16-4-2-3-15-14(16)9-10-19-17(15)20-11-12-5-7-13(18)8-6-12/h2-10H,11H2,1H3,(H,19,20)
InChIKeyQFDRGJYCRZCIGP-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.62
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-5-methoxyisoquinolin-1-amine

N-[(4-bromophenyl)methyl]-5-methoxyisoquinolin-1-amine (PubChem CID 106537400) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-5-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-5-methoxyisoquinolin-1-amine
PubChem CID106537400
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC NameN-[(4-bromophenyl)methyl]-5-methoxyisoquinolin-1-amine
SMILESCOc1cccc2c(NCc3ccc(Br)cc3)nccc12
InChIInChI=1S/C17H15BrN2O/c1-21-16-4-2-3-15-14(16)9-10-19-17(15)20-11-12-5-7-13(18)8-6-12/h2-10H,11H2,1H3,(H,19,20)
InChIKeyQFDRGJYCRZCIGP-UHFFFAOYSA-N
XLogP4.62
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromophenyl)methyl]-3-methoxypyridin-2-amine
CID 112547909
5-methoxy-N-(1H-pyrazol-5-ylmethyl)isoquinolin-1-amine
CID 106537946
5-methoxy-N-(1,2-oxazol-5-ylmethyl)isoquinolin-1-amine
CID 106419042
5-methoxy-N-[(1-methylimidazol-2-yl)methyl]isoquinolin-1-amine
CID 106538538
N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 107389937
N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine
CID 106542642
N-[(5-chlorothiophen-2-yl)methyl]-5-methoxyisoquinolin-1-amine
CID 106538714
5-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]isoquinolin-1-amine
CID 106537769
5-methoxy-N-pentylisoquinolin-1-amine
CID 106537272
N-[(4,5-dimethylthiophen-2-yl)methyl]-5-methoxyisoquinolin-1-amine
CID 106538907
N-but-3-enyl-5-methoxyisoquinolin-1-amine
CID 106539509
N-(2-ethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 106537643

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-5-methoxyisoquinolin-1-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-5-methoxyisoquinolin-1-amine (CID 106537400) is N-[(4-bromophenyl)methyl]-5-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-5-methoxyisoquinolin-1-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-5-methoxyisoquinolin-1-amine is COc1cccc2c(NCc3ccc(Br)cc3)nccc12.
What is the InChIKey of N-[(4-bromophenyl)methyl]-5-methoxyisoquinolin-1-amine?
The InChIKey is QFDRGJYCRZCIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c1-21-16-4-2-3-15-14(16)9-10-19-17(15)20-11-12-5-7-13(18)8-6-12/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of N-[(4-bromophenyl)methyl]-5-methoxyisoquinolin-1-amine?
N-[(4-bromophenyl)methyl]-5-methoxyisoquinolin-1-amine has a molecular weight of 343.22 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-5-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106537400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).