2-[(2-amino-1-cyclohexylethyl)amino]-3-methylbenzonitrile

C16H23N3 — CID 107111485

IUPAC2-[(2-amino-1-cyclohexylethyl)amino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NC(CN)C1CCCCC1
InChIInChI=1S/C16H23N3/c1-12-6-5-9-14(10-17)16(12)19-15(11-18)13-7-3-2-4-8-13/h5-6,9,13,15,19H,2-4,7-8,11,18H2,1H3
InChIKeyKLMFBNFBZZVEFF-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.19
Rot. Bonds4

About 2-[(2-amino-1-cyclohexylethyl)amino]-3-methylbenzonitrile

2-[(2-amino-1-cyclohexylethyl)amino]-3-methylbenzonitrile (PubChem CID 107111485) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[(2-amino-1-cyclohexylethyl)amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[(2-amino-1-cyclohexylethyl)amino]-3-methylbenzonitrile
PubChem CID107111485
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name2-[(2-amino-1-cyclohexylethyl)amino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NC(CN)C1CCCCC1
InChIInChI=1S/C16H23N3/c1-12-6-5-9-14(10-17)16(12)19-15(11-18)13-7-3-2-4-8-13/h5-6,9,13,15,19H,2-4,7-8,11,18H2,1H3
InChIKeyKLMFBNFBZZVEFF-UHFFFAOYSA-N
XLogP3.19
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-1-cyclohexylethyl)amino]-3-methylbenzonitrile?
The IUPAC name of 2-[(2-amino-1-cyclohexylethyl)amino]-3-methylbenzonitrile (CID 107111485) is 2-[(2-amino-1-cyclohexylethyl)amino]-3-methylbenzonitrile.
What is the SMILES notation for 2-[(2-amino-1-cyclohexylethyl)amino]-3-methylbenzonitrile?
The canonical SMILES for 2-[(2-amino-1-cyclohexylethyl)amino]-3-methylbenzonitrile is Cc1cccc(C#N)c1NC(CN)C1CCCCC1.
What is the InChIKey of 2-[(2-amino-1-cyclohexylethyl)amino]-3-methylbenzonitrile?
The InChIKey is KLMFBNFBZZVEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-12-6-5-9-14(10-17)16(12)19-15(11-18)13-7-3-2-4-8-13/h5-6,9,13,15,19H,2-4,7-8,11,18H2,1H3.
What are the key properties of 2-[(2-amino-1-cyclohexylethyl)amino]-3-methylbenzonitrile?
2-[(2-amino-1-cyclohexylethyl)amino]-3-methylbenzonitrile has a molecular weight of 257.38 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-1-cyclohexylethyl)amino]-3-methylbenzonitrile is sourced from PubChem (CID 107111485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).