2-[4-(heptan-3-ylamino)phenyl]acetonitrile

C15H22N2 — CID 63944926

IUPAC2-[4-(heptan-3-ylamino)phenyl]acetonitrile
SMILESCCCCC(CC)Nc1ccc(CC#N)cc1
InChIInChI=1S/C15H22N2/c1-3-5-6-14(4-2)17-15-9-7-13(8-10-15)11-12-16/h7-10,14,17H,3-6,11H2,1-2H3
InChIKeyGXUVVNROSANMGZ-UHFFFAOYSA-N
MW230.36 g/mol
LogP4.13
Rot. Bonds7

About 2-[4-(heptan-3-ylamino)phenyl]acetonitrile

2-[4-(heptan-3-ylamino)phenyl]acetonitrile (PubChem CID 63944926) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 2-[4-(heptan-3-ylamino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(heptan-3-ylamino)phenyl]acetonitrile
PubChem CID63944926
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC Name2-[4-(heptan-3-ylamino)phenyl]acetonitrile
SMILESCCCCC(CC)Nc1ccc(CC#N)cc1
InChIInChI=1S/C15H22N2/c1-3-5-6-14(4-2)17-15-9-7-13(8-10-15)11-12-16/h7-10,14,17H,3-6,11H2,1-2H3
InChIKeyGXUVVNROSANMGZ-UHFFFAOYSA-N
XLogP4.13
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(hexan-2-ylamino)phenyl]acetonitrile
CID 43786419
2-[4-(cyanomethyl)anilino]butanenitrile
CID 62303541
2-[4-(cyanomethyl)anilino]-N-pentan-3-ylpropanamide
CID 60721067
2-[4-(3-methylbutan-2-ylamino)phenyl]acetonitrile
CID 43722269
2-[4-(nonylamino)phenyl]acetonitrile
CID 63491741
N-heptan-3-yl-4-(trifluoromethyl)aniline
CID 63947289
2-[4-(1-cyclopropylpropylamino)phenyl]acetonitrile
CID 64919481
4-fluoro-N-octan-3-ylaniline
CID 150524995
N-[4-(heptan-3-ylamino)phenyl]ethanesulfonamide
CID 63945935
2-[4-(1,1-difluoropropan-2-ylamino)phenyl]acetonitrile
CID 102868708
N-heptan-3-yl-4-(morpholin-4-ylmethyl)aniline
CID 63946687
2-[4-(ethylamino)phenyl]acetonitrile
CID 43229025

Frequently Asked Questions

What is the IUPAC name of 2-[4-(heptan-3-ylamino)phenyl]acetonitrile?
The IUPAC name of 2-[4-(heptan-3-ylamino)phenyl]acetonitrile (CID 63944926) is 2-[4-(heptan-3-ylamino)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(heptan-3-ylamino)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(heptan-3-ylamino)phenyl]acetonitrile is CCCCC(CC)Nc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-(heptan-3-ylamino)phenyl]acetonitrile?
The InChIKey is GXUVVNROSANMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-3-5-6-14(4-2)17-15-9-7-13(8-10-15)11-12-16/h7-10,14,17H,3-6,11H2,1-2H3.
What are the key properties of 2-[4-(heptan-3-ylamino)phenyl]acetonitrile?
2-[4-(heptan-3-ylamino)phenyl]acetonitrile has a molecular weight of 230.36 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(heptan-3-ylamino)phenyl]acetonitrile is sourced from PubChem (CID 63944926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).