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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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).