1-[amino-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carbonitrile

C15H19BrN2O — CID 116943037

IUPAC1-[amino-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carbonitrile
SMILESCOc1c(C)c(C)c(Br)c(C)c1C(N)C1(C#N)CC1
InChIInChI=1S/C15H19BrN2O/c1-8-9(2)13(19-4)11(10(3)12(8)16)14(18)15(7-17)5-6-15/h14H,5-6,18H2,1-4H3
InChIKeyCVOHZPVFCWIZCF-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.69
Rot. Bonds3

About 1-[amino-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carbonitrile

1-[amino-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carbonitrile (PubChem CID 116943037) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 1-[amino-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[amino-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carbonitrile
PubChem CID116943037
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name1-[amino-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carbonitrile
SMILESCOc1c(C)c(C)c(Br)c(C)c1C(N)C1(C#N)CC1
InChIInChI=1S/C15H19BrN2O/c1-8-9(2)13(19-4)11(10(3)12(8)16)14(18)15(7-17)5-6-15/h14H,5-6,18H2,1-4H3
InChIKeyCVOHZPVFCWIZCF-UHFFFAOYSA-N
XLogP3.69
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butanenitrile
CID 116940096
3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3-(dimethylamino)propanenitrile
CID 116910004
2,3-diamino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propan-1-ol
CID 116942465
1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N,N-dimethylethane-1,2-diamine
CID 116855759
(E)-4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)but-2-enoic acid
CID 116940947
3-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanehydrazide
CID 116848856
2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)propanenitrile
CID 115129934
1-[1-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)cyclopropyl]ethanamine
CID 117118377
1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-chloro-N-methylethanamine
CID 116952703
1-[amino-(4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile
CID 116943647
1-[amino-(2-methylphenyl)methyl]cyclopropane-1-carbonitrile
CID 116943013
1-(4-bromo-3-methoxy-2,5-dimethylphenyl)cyclopropane-1-carbonitrile
CID 84811748

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[amino-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carbonitrile (CID 116943037) is 1-[amino-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[amino-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[amino-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carbonitrile is COc1c(C)c(C)c(Br)c(C)c1C(N)C1(C#N)CC1.
What is the InChIKey of 1-[amino-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carbonitrile?
The InChIKey is CVOHZPVFCWIZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-8-9(2)13(19-4)11(10(3)12(8)16)14(18)15(7-17)5-6-15/h14H,5-6,18H2,1-4H3.
What are the key properties of 1-[amino-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carbonitrile?
1-[amino-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carbonitrile has a molecular weight of 323.23 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 116943037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).