2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-chloro-5-methylbenzonitrile

C14H18ClN3 — CID 66703712

IUPAC2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-chloro-5-methylbenzonitrile
SMILESCc1cc(C#N)c(N[C@H]2CCCC[C@@H]2N)cc1Cl
InChIInChI=1S/C14H18ClN3/c1-9-6-10(8-16)14(7-11(9)15)18-13-5-3-2-4-12(13)17/h6-7,12-13,18H,2-5,17H2,1H3/t12-,13-/m0/s1
InChIKeyNHPRELWFYDJBRE-STQMWFEESA-N
MW263.77 g/mol
LogP3.20
Rot. Bonds2

About 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-chloro-5-methylbenzonitrile

2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-chloro-5-methylbenzonitrile (PubChem CID 66703712) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-chloro-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-chloro-5-methylbenzonitrile
PubChem CID66703712
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-chloro-5-methylbenzonitrile
SMILESCc1cc(C#N)c(N[C@H]2CCCC[C@@H]2N)cc1Cl
InChIInChI=1S/C14H18ClN3/c1-9-6-10(8-16)14(7-11(9)15)18-13-5-3-2-4-12(13)17/h6-7,12-13,18H,2-5,17H2,1H3/t12-,13-/m0/s1
InChIKeyNHPRELWFYDJBRE-STQMWFEESA-N
XLogP3.20
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile
CID 102738833
4-[(2-aminocycloheptyl)amino]-3-methylbenzonitrile
CID 55168034
2-[(2-aminocycloheptyl)amino]-6-chlorobenzonitrile
CID 63258366
2-[[(1R,2R)-2-aminocyclohexyl]amino]-4,6-dimethylpyridine-3-carbonitrile
CID 93453724
2-[(2-aminocyclopentyl)amino]-6-chlorobenzonitrile
CID 63252046
4-[(2-aminocycloheptyl)amino]-2,6-dimethylpyridine-3-carbonitrile
CID 81051795
trans-(1R,2R)-2-(2-bromo-5-chloro-4-methylanilino)cyclopentan-1-ol
CID 102734035
2-bromo-5-chloro-N-(2-methoxycyclohexyl)-4-methylaniline
CID 113445401
3-[[(1R,2R)-2-aminocyclohexyl]amino]pyridazine-4-carbonitrile
CID 102738669
trans-(1R,2R)-2-N-(2-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 93453752
2-N-(2-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 54905535
2-N-(2,3,4-trimethylphenyl)cyclohexane-1,2-diamine
CID 115117840

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-chloro-5-methylbenzonitrile?
The IUPAC name of 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-chloro-5-methylbenzonitrile (CID 66703712) is 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-chloro-5-methylbenzonitrile.
What is the SMILES notation for 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-chloro-5-methylbenzonitrile?
The canonical SMILES for 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-chloro-5-methylbenzonitrile is Cc1cc(C#N)c(N[C@H]2CCCC[C@@H]2N)cc1Cl.
What is the InChIKey of 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-chloro-5-methylbenzonitrile?
The InChIKey is NHPRELWFYDJBRE-STQMWFEESA-N. The full InChI is InChI=1S/C14H18ClN3/c1-9-6-10(8-16)14(7-11(9)15)18-13-5-3-2-4-12(13)17/h6-7,12-13,18H,2-5,17H2,1H3/t12-,13-/m0/s1.
What are the key properties of 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-chloro-5-methylbenzonitrile?
2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-chloro-5-methylbenzonitrile has a molecular weight of 263.77 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-2-aminocyclohexyl]amino]-4-chloro-5-methylbenzonitrile is sourced from PubChem (CID 66703712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).