2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]cyclopentane-1-carbonitrile

C16H21BrN2O2 — CID 62961301

IUPAC2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]cyclopentane-1-carbonitrile
SMILESCCOc1c(Br)cc(CNC2CCCC2C#N)cc1OC
InChIInChI=1S/C16H21BrN2O2/c1-3-21-16-13(17)7-11(8-15(16)20-2)10-19-14-6-4-5-12(14)9-18/h7-8,12,14,19H,3-6,10H2,1-2H3
InChIKeyKMBIXXDUHWXPBN-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.64
Rot. Bonds6

About 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]cyclopentane-1-carbonitrile

2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]cyclopentane-1-carbonitrile (PubChem CID 62961301) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]cyclopentane-1-carbonitrile
PubChem CID62961301
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]cyclopentane-1-carbonitrile
SMILESCCOc1c(Br)cc(CNC2CCCC2C#N)cc1OC
InChIInChI=1S/C16H21BrN2O2/c1-3-21-16-13(17)7-11(8-15(16)20-2)10-19-14-6-4-5-12(14)9-18/h7-8,12,14,19H,3-6,10H2,1-2H3
InChIKeyKMBIXXDUHWXPBN-UHFFFAOYSA-N
XLogP3.64
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79866711
2-[(3,4-dibromophenyl)methylamino]cyclopentane-1-carbonitrile
CID 113429756
2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 62360308
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3-dimethylcyclohexan-1-amine
CID 43220867
2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopentane-1-carbonitrile
CID 65021627
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]piperidin-2-one
CID 62094486
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 43622939
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115594116
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopropylpropan-1-amine
CID 115639614
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine
CID 115866429
1-[3-bromo-4-(cyclobutylmethoxy)-5-ethoxyphenyl]-N-methylmethanamine
CID 65457314
1-(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)-N-methylmethanamine
CID 43626927

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]cyclopentane-1-carbonitrile?
The IUPAC name of 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]cyclopentane-1-carbonitrile (CID 62961301) is 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]cyclopentane-1-carbonitrile?
The canonical SMILES for 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]cyclopentane-1-carbonitrile is CCOc1c(Br)cc(CNC2CCCC2C#N)cc1OC.
What is the InChIKey of 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]cyclopentane-1-carbonitrile?
The InChIKey is KMBIXXDUHWXPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-3-21-16-13(17)7-11(8-15(16)20-2)10-19-14-6-4-5-12(14)9-18/h7-8,12,14,19H,3-6,10H2,1-2H3.
What are the key properties of 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]cyclopentane-1-carbonitrile?
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]cyclopentane-1-carbonitrile has a molecular weight of 353.26 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]cyclopentane-1-carbonitrile is sourced from PubChem (CID 62961301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).