1-amino-4-[2-(4-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile

C16H22BrN3 — CID 117039565

IUPAC1-amino-4-[2-(4-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile
SMILESCN(CCc1ccc(Br)cc1)C1CCC(N)(C#N)CC1
InChIInChI=1S/C16H22BrN3/c1-20(11-8-13-2-4-14(17)5-3-13)15-6-9-16(19,12-18)10-7-15/h2-5,15H,6-11,19H2,1H3
InChIKeySNEOVNFULPLDKT-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.09
Rot. Bonds4

About 1-amino-4-[2-(4-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile

1-amino-4-[2-(4-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile (PubChem CID 117039565) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 1-amino-4-[2-(4-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-amino-4-[2-(4-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile
PubChem CID117039565
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name1-amino-4-[2-(4-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile
SMILESCN(CCc1ccc(Br)cc1)C1CCC(N)(C#N)CC1
InChIInChI=1S/C16H22BrN3/c1-20(11-8-13-2-4-14(17)5-3-13)15-6-9-16(19,12-18)10-7-15/h2-5,15H,6-11,19H2,1H3
InChIKeySNEOVNFULPLDKT-UHFFFAOYSA-N
XLogP3.09
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[2-(4-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile?
The IUPAC name of 1-amino-4-[2-(4-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile (CID 117039565) is 1-amino-4-[2-(4-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-amino-4-[2-(4-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-amino-4-[2-(4-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile is CN(CCc1ccc(Br)cc1)C1CCC(N)(C#N)CC1.
What is the InChIKey of 1-amino-4-[2-(4-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile?
The InChIKey is SNEOVNFULPLDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-20(11-8-13-2-4-14(17)5-3-13)15-6-9-16(19,12-18)10-7-15/h2-5,15H,6-11,19H2,1H3.
What are the key properties of 1-amino-4-[2-(4-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile?
1-amino-4-[2-(4-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile has a molecular weight of 336.28 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[2-(4-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 117039565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).