2-(hexan-3-ylamino)-5-methylbenzonitrile

C14H20N2 — CID 107927370

IUPAC2-(hexan-3-ylamino)-5-methylbenzonitrile
SMILESCCCC(CC)Nc1ccc(C)cc1C#N
InChIInChI=1S/C14H20N2/c1-4-6-13(5-2)16-14-8-7-11(3)9-12(14)10-15/h7-9,13,16H,4-6H2,1-3H3
InChIKeyNXAGIRXGGCPRLZ-UHFFFAOYSA-N
MW216.33 g/mol
LogP3.86
Rot. Bonds5

About 2-(hexan-3-ylamino)-5-methylbenzonitrile

2-(hexan-3-ylamino)-5-methylbenzonitrile (PubChem CID 107927370) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 2-(hexan-3-ylamino)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(hexan-3-ylamino)-5-methylbenzonitrile
PubChem CID107927370
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name2-(hexan-3-ylamino)-5-methylbenzonitrile
SMILESCCCC(CC)Nc1ccc(C)cc1C#N
InChIInChI=1S/C14H20N2/c1-4-6-13(5-2)16-14-8-7-11(3)9-12(14)10-15/h7-9,13,16H,4-6H2,1-3H3
InChIKeyNXAGIRXGGCPRLZ-UHFFFAOYSA-N
XLogP3.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-2-(pentan-3-ylamino)benzonitrile
CID 107926818
5-fluoro-2-(heptan-3-ylamino)benzonitrile
CID 82015181
5-fluoro-2-(octan-4-ylamino)benzonitrile
CID 106024591
5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile
CID 115657750
5-methyl-2-(6-methylheptan-2-ylamino)benzonitrile
CID 107927181
2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile
CID 106024593
5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile
CID 114893688
2-fluoro-N-heptan-3-yl-4-methylaniline
CID 63944900
2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile
CID 115899305
2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide
CID 62303796
4-bromo-2-(heptan-3-ylamino)benzonitrile
CID 114002466
5-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]benzonitrile
CID 107931272

Frequently Asked Questions

What is the IUPAC name of 2-(hexan-3-ylamino)-5-methylbenzonitrile?
The IUPAC name of 2-(hexan-3-ylamino)-5-methylbenzonitrile (CID 107927370) is 2-(hexan-3-ylamino)-5-methylbenzonitrile.
What is the SMILES notation for 2-(hexan-3-ylamino)-5-methylbenzonitrile?
The canonical SMILES for 2-(hexan-3-ylamino)-5-methylbenzonitrile is CCCC(CC)Nc1ccc(C)cc1C#N.
What is the InChIKey of 2-(hexan-3-ylamino)-5-methylbenzonitrile?
The InChIKey is NXAGIRXGGCPRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-4-6-13(5-2)16-14-8-7-11(3)9-12(14)10-15/h7-9,13,16H,4-6H2,1-3H3.
What are the key properties of 2-(hexan-3-ylamino)-5-methylbenzonitrile?
2-(hexan-3-ylamino)-5-methylbenzonitrile has a molecular weight of 216.33 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexan-3-ylamino)-5-methylbenzonitrile is sourced from PubChem (CID 107927370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).