2-[[2-(aminomethyl)cyclohexyl]-ethylamino]-5-bromobenzonitrile

C16H22BrN3 — CID 114894077

IUPAC2-[[2-(aminomethyl)cyclohexyl]-ethylamino]-5-bromobenzonitrile
SMILESCCN(c1ccc(Br)cc1C#N)C1CCCCC1CN
InChIInChI=1S/C16H22BrN3/c1-2-20(15-6-4-3-5-12(15)10-18)16-8-7-14(17)9-13(16)11-19/h7-9,12,15H,2-6,10,18H2,1H3
InChIKeyQHIPDJPAVPUVLS-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.66
Rot. Bonds4

About 2-[[2-(aminomethyl)cyclohexyl]-ethylamino]-5-bromobenzonitrile

2-[[2-(aminomethyl)cyclohexyl]-ethylamino]-5-bromobenzonitrile (PubChem CID 114894077) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)cyclohexyl]-ethylamino]-5-bromobenzonitrile.

Molecular Properties

Compound Name2-[[2-(aminomethyl)cyclohexyl]-ethylamino]-5-bromobenzonitrile
PubChem CID114894077
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name2-[[2-(aminomethyl)cyclohexyl]-ethylamino]-5-bromobenzonitrile
SMILESCCN(c1ccc(Br)cc1C#N)C1CCCCC1CN
InChIInChI=1S/C16H22BrN3/c1-2-20(15-6-4-3-5-12(15)10-18)16-8-7-14(17)9-13(16)11-19/h7-9,12,15H,2-6,10,18H2,1H3
InChIKeyQHIPDJPAVPUVLS-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(aminomethyl)cyclopentyl]-ethylamino]-5-bromobenzamide
CID 114894072
4-[[2-(aminomethyl)cyclohexyl]-ethylamino]-3-bromobenzamide
CID 82789401
2-[[2-(aminomethyl)cyclopentyl]-ethylamino]-4-methoxybenzonitrile
CID 81304710
5-bromo-2-[(2-hydroxycyclohexyl)-methylamino]benzonitrile
CID 102632143
5-bromo-2-[cyclopentyl(methyl)amino]benzonitrile
CID 114890449
2-[[2-(aminomethyl)cyclohexyl]-ethylamino]-6-methylpyridine-4-carbonitrile
CID 114770120
5-chloro-2-[cyclopentyl(ethyl)amino]benzonitrile
CID 62494913
2-[[2-(aminomethyl)cyclopentyl]amino]-5-bromobenzonitrile
CID 82707820
5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile
CID 114890575
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-2-fluoro-4-(trifluoromethyl)aniline
CID 107303804
2-(4-bromo-2-cyano-N-ethylanilino)acetamide
CID 103102407
2-[[2-(aminomethyl)cyclopentyl]-ethylamino]-6-methylpyrimidine-4-carbonitrile
CID 107552593

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)cyclohexyl]-ethylamino]-5-bromobenzonitrile?
The IUPAC name of 2-[[2-(aminomethyl)cyclohexyl]-ethylamino]-5-bromobenzonitrile (CID 114894077) is 2-[[2-(aminomethyl)cyclohexyl]-ethylamino]-5-bromobenzonitrile.
What is the SMILES notation for 2-[[2-(aminomethyl)cyclohexyl]-ethylamino]-5-bromobenzonitrile?
The canonical SMILES for 2-[[2-(aminomethyl)cyclohexyl]-ethylamino]-5-bromobenzonitrile is CCN(c1ccc(Br)cc1C#N)C1CCCCC1CN.
What is the InChIKey of 2-[[2-(aminomethyl)cyclohexyl]-ethylamino]-5-bromobenzonitrile?
The InChIKey is QHIPDJPAVPUVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-2-20(15-6-4-3-5-12(15)10-18)16-8-7-14(17)9-13(16)11-19/h7-9,12,15H,2-6,10,18H2,1H3.
What are the key properties of 2-[[2-(aminomethyl)cyclohexyl]-ethylamino]-5-bromobenzonitrile?
2-[[2-(aminomethyl)cyclohexyl]-ethylamino]-5-bromobenzonitrile has a molecular weight of 336.28 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)cyclohexyl]-ethylamino]-5-bromobenzonitrile is sourced from PubChem (CID 114894077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).