3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile

C16H23ClN2 — CID 102664243

IUPAC3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile
SMILESCC(C)CCCC(C)NCc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H23ClN2/c1-12(2)5-4-6-13(3)19-11-15-8-7-14(10-18)9-16(15)17/h7-9,12-13,19H,4-6,11H2,1-3H3
InChIKeyRNAXMZJAHYUMHY-UHFFFAOYSA-N
MW278.83 g/mol
LogP4.52
Rot. Bonds7

About 3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile

3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile (PubChem CID 102664243) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile
PubChem CID102664243
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile
SMILESCC(C)CCCC(C)NCc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H23ClN2/c1-12(2)5-4-6-13(3)19-11-15-8-7-14(10-18)9-16(15)17/h7-9,12-13,19H,4-6,11H2,1-3H3
InChIKeyRNAXMZJAHYUMHY-UHFFFAOYSA-N
XLogP4.52
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.83
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(heptan-2-ylamino)methyl]benzonitrile
CID 102664229
3-chloro-4-[(5-hydroxypentan-2-ylamino)methyl]benzonitrile
CID 102664768
3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile
CID 102665071
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
CID 102669063
3-chloro-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzonitrile
CID 102664253
3-fluoro-4-[(hexan-2-ylamino)methyl]benzonitrile
CID 62199121
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 102664054
methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
CID 102664268
3-chloro-4-[(1-thiophen-2-ylethylamino)methyl]benzonitrile
CID 102664075
3-chloro-4-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]benzonitrile
CID 106160792
4-[[bis(3-methylbutyl)amino]methyl]-3-chlorobenzonitrile
CID 107869790

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile (CID 102664243) is 3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile is CC(C)CCCC(C)NCc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile?
The InChIKey is RNAXMZJAHYUMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2/c1-12(2)5-4-6-13(3)19-11-15-8-7-14(10-18)9-16(15)17/h7-9,12-13,19H,4-6,11H2,1-3H3.
What are the key properties of 3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile?
3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile has a molecular weight of 278.83 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(6-methylheptan-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 102664243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).