3-methyl-4-[(octan-4-ylamino)methyl]benzonitrile

C17H26N2 — CID 106024280

IUPAC3-methyl-4-[(octan-4-ylamino)methyl]benzonitrile
SMILESCCCCC(CCC)NCc1ccc(C#N)cc1C
InChIInChI=1S/C17H26N2/c1-4-6-8-17(7-5-2)19-13-16-10-9-15(12-18)11-14(16)3/h9-11,17,19H,4-8,13H2,1-3H3
InChIKeyOVDCLMQMBPDHON-UHFFFAOYSA-N
MW258.41 g/mol
LogP4.32
Rot. Bonds8

About 3-methyl-4-[(octan-4-ylamino)methyl]benzonitrile

3-methyl-4-[(octan-4-ylamino)methyl]benzonitrile (PubChem CID 106024280) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 3-methyl-4-[(octan-4-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(octan-4-ylamino)methyl]benzonitrile
PubChem CID106024280
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name3-methyl-4-[(octan-4-ylamino)methyl]benzonitrile
SMILESCCCCC(CCC)NCc1ccc(C#N)cc1C
InChIInChI=1S/C17H26N2/c1-4-6-8-17(7-5-2)19-13-16-10-9-15(12-18)11-14(16)3/h9-11,17,19H,4-8,13H2,1-3H3
InChIKeyOVDCLMQMBPDHON-UHFFFAOYSA-N
XLogP4.32
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile
CID 114479854
4-[(but-3-yn-2-ylamino)methyl]-3-methylbenzonitrile
CID 114480876
4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile
CID 55033265
3-fluoro-4-[(hexan-2-ylamino)methyl]benzonitrile
CID 62199121
3-amino-4-(octan-4-ylamino)benzonitrile
CID 114137975
3-methyl-4-[(4-phenylbutan-2-ylamino)methyl]benzonitrile
CID 114480136
4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile
CID 104930100
4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
N-[(2-bromo-4-fluorophenyl)methyl]octan-4-amine
CID 106023088
5-[(octan-4-ylamino)methyl]furan-2-carbonitrile
CID 113250138

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(octan-4-ylamino)methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(octan-4-ylamino)methyl]benzonitrile (CID 106024280) is 3-methyl-4-[(octan-4-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(octan-4-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(octan-4-ylamino)methyl]benzonitrile is CCCCC(CCC)NCc1ccc(C#N)cc1C.
What is the InChIKey of 3-methyl-4-[(octan-4-ylamino)methyl]benzonitrile?
The InChIKey is OVDCLMQMBPDHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-4-6-8-17(7-5-2)19-13-16-10-9-15(12-18)11-14(16)3/h9-11,17,19H,4-8,13H2,1-3H3.
What are the key properties of 3-methyl-4-[(octan-4-ylamino)methyl]benzonitrile?
3-methyl-4-[(octan-4-ylamino)methyl]benzonitrile has a molecular weight of 258.41 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(octan-4-ylamino)methyl]benzonitrile is sourced from PubChem (CID 106024280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).