3-[4-(15-methylhexadecylamino)phenyl]-3-oxopropanenitrile

C26H42N2O — CID 21318869

IUPAC3-[4-(15-methylhexadecylamino)phenyl]-3-oxopropanenitrile
SMILESCC(C)CCCCCCCCCCCCCCNc1ccc(C(=O)CC#N)cc1
InChIInChI=1S/C26H42N2O/c1-23(2)15-13-11-9-7-5-3-4-6-8-10-12-14-22-28-25-18-16-24(17-19-25)26(29)20-21-27/h16-19,23,28H,3-15,20,22H2,1-2H3
InChIKeyLHIMDSTYBBCVSQ-UHFFFAOYSA-N
MW398.64 g/mol
LogP7.92
Rot. Bonds18

About 3-[4-(15-methylhexadecylamino)phenyl]-3-oxopropanenitrile

3-[4-(15-methylhexadecylamino)phenyl]-3-oxopropanenitrile (PubChem CID 21318869) has the molecular formula C26H42N2O and a molecular weight of 398.64 g/mol. Its IUPAC name is 3-[4-(15-methylhexadecylamino)phenyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(15-methylhexadecylamino)phenyl]-3-oxopropanenitrile
PubChem CID21318869
Molecular FormulaC26H42N2O
Molecular Weight398.64 g/mol
Exact Mass398.33
IUPAC Name3-[4-(15-methylhexadecylamino)phenyl]-3-oxopropanenitrile
SMILESCC(C)CCCCCCCCCCCCCCNc1ccc(C(=O)CC#N)cc1
InChIInChI=1S/C26H42N2O/c1-23(2)15-13-11-9-7-5-3-4-6-8-10-12-14-22-28-25-18-16-24(17-19-25)26(29)20-21-27/h16-19,23,28H,3-15,20,22H2,1-2H3
InChIKeyLHIMDSTYBBCVSQ-UHFFFAOYSA-N
XLogP7.92
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.64
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(12-methyltridecylamino)benzoic acid
CID 21057297
[2-[4-(14-methylpentadecylamino)phenyl]-2-oxoethyl] acetate
CID 57066994
acetyl 4-(15-methylhexadecylamino)benzoate
CID 21318768
4-(4-methylpentylamino)benzoic acid
CID 63003341
3-[4-(methylamino)phenyl]-3-oxopropanenitrile
CID 156767557
(2-amino-2-oxoethyl) 4-(14-methylpentadecylamino)benzoate
CID 54443563
1-[4-(3-methylbutylamino)phenyl]propan-1-one
CID 95443510
4-N-(6-methylheptyl)benzene-1,4-diamine
CID 141141781
N-(5-methylhexyl)-4-(propylamino)benzamide
CID 115327309
N-(18-methylnonadecyl)aniline;hydrochloride
CID 173012868
5-N-(7-methyloctyl)pyridine-2,5-diamine
CID 107814726
3-(7-methyloctylamino)benzonitrile
CID 114004105

Frequently Asked Questions

What is the IUPAC name of 3-[4-(15-methylhexadecylamino)phenyl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(15-methylhexadecylamino)phenyl]-3-oxopropanenitrile (CID 21318869) is 3-[4-(15-methylhexadecylamino)phenyl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(15-methylhexadecylamino)phenyl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(15-methylhexadecylamino)phenyl]-3-oxopropanenitrile is CC(C)CCCCCCCCCCCCCCNc1ccc(C(=O)CC#N)cc1.
What is the InChIKey of 3-[4-(15-methylhexadecylamino)phenyl]-3-oxopropanenitrile?
The InChIKey is LHIMDSTYBBCVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O/c1-23(2)15-13-11-9-7-5-3-4-6-8-10-12-14-22-28-25-18-16-24(17-19-25)26(29)20-21-27/h16-19,23,28H,3-15,20,22H2,1-2H3.
What are the key properties of 3-[4-(15-methylhexadecylamino)phenyl]-3-oxopropanenitrile?
3-[4-(15-methylhexadecylamino)phenyl]-3-oxopropanenitrile has a molecular weight of 398.64 g/mol, XLogP of 7.92, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(15-methylhexadecylamino)phenyl]-3-oxopropanenitrile is sourced from PubChem (CID 21318869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).