3-[(pentan-3-ylamino)-phenylmethyl]benzonitrile

C19H22N2 — CID 139791723

IUPAC3-[(pentan-3-ylamino)-phenylmethyl]benzonitrile
SMILESCCC(CC)NC(c1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C19H22N2/c1-3-18(4-2)21-19(16-10-6-5-7-11-16)17-12-8-9-15(13-17)14-20/h5-13,18-19,21H,3-4H2,1-2H3
InChIKeyXBNAJFUTEMONFG-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.43
Rot. Bonds6

About 3-[(pentan-3-ylamino)-phenylmethyl]benzonitrile

3-[(pentan-3-ylamino)-phenylmethyl]benzonitrile (PubChem CID 139791723) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-[(pentan-3-ylamino)-phenylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(pentan-3-ylamino)-phenylmethyl]benzonitrile
PubChem CID139791723
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name3-[(pentan-3-ylamino)-phenylmethyl]benzonitrile
SMILESCCC(CC)NC(c1ccccc1)c1cccc(C#N)c1
InChIInChI=1S/C19H22N2/c1-3-18(4-2)21-19(16-10-6-5-7-11-16)17-12-8-9-15(13-17)14-20/h5-13,18-19,21H,3-4H2,1-2H3
InChIKeyXBNAJFUTEMONFG-UHFFFAOYSA-N
XLogP4.43
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(1-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile
CID 113352271
3-[1-(1-phenylethylamino)ethyl]benzonitrile
CID 43755971
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
3-[(1S)-1-phenylethyl]benzonitrile
CID 118361851
3-[1-(3-methylpentan-2-ylamino)ethyl]benzonitrile
CID 54950155
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
3-[1-(4-methylpentan-2-ylamino)ethyl]benzonitrile
CID 43775771
3-(1-hydrazinylethyl)benzonitrile
CID 63990931
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
2-(benzhydrylamino)-3-ethylpentanenitrile
CID 25017938
(3R)-N-benzhydrylhex-5-en-3-amine
CID 135041353

Frequently Asked Questions

What is the IUPAC name of 3-[(pentan-3-ylamino)-phenylmethyl]benzonitrile?
The IUPAC name of 3-[(pentan-3-ylamino)-phenylmethyl]benzonitrile (CID 139791723) is 3-[(pentan-3-ylamino)-phenylmethyl]benzonitrile.
What is the SMILES notation for 3-[(pentan-3-ylamino)-phenylmethyl]benzonitrile?
The canonical SMILES for 3-[(pentan-3-ylamino)-phenylmethyl]benzonitrile is CCC(CC)NC(c1ccccc1)c1cccc(C#N)c1.
What is the InChIKey of 3-[(pentan-3-ylamino)-phenylmethyl]benzonitrile?
The InChIKey is XBNAJFUTEMONFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2/c1-3-18(4-2)21-19(16-10-6-5-7-11-16)17-12-8-9-15(13-17)14-20/h5-13,18-19,21H,3-4H2,1-2H3.
What are the key properties of 3-[(pentan-3-ylamino)-phenylmethyl]benzonitrile?
3-[(pentan-3-ylamino)-phenylmethyl]benzonitrile has a molecular weight of 278.40 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(pentan-3-ylamino)-phenylmethyl]benzonitrile is sourced from PubChem (CID 139791723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).