2-[[4-(1-hydroxydodecan-6-ylamino)phenyl]methylidene]propanedinitrile

C22H31N3O — CID 23184776

IUPAC2-[[4-(1-hydroxydodecan-6-ylamino)phenyl]methylidene]propanedinitrile
SMILESCCCCCCC(CCCCCO)Nc1ccc(C=C(C#N)C#N)cc1
InChIInChI=1S/C22H31N3O/c1-2-3-4-6-9-21(10-7-5-8-15-26)25-22-13-11-19(12-14-22)16-20(17-23)18-24/h11-14,16,21,25-26H,2-10,15H2,1H3
InChIKeyPIVHMLIFUPIKQD-UHFFFAOYSA-N
MW353.51 g/mol
LogP5.42
Rot. Bonds13

About 2-[[4-(1-hydroxydodecan-6-ylamino)phenyl]methylidene]propanedinitrile

2-[[4-(1-hydroxydodecan-6-ylamino)phenyl]methylidene]propanedinitrile (PubChem CID 23184776) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is 2-[[4-(1-hydroxydodecan-6-ylamino)phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(1-hydroxydodecan-6-ylamino)phenyl]methylidene]propanedinitrile
PubChem CID23184776
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name2-[[4-(1-hydroxydodecan-6-ylamino)phenyl]methylidene]propanedinitrile
SMILESCCCCCCC(CCCCCO)Nc1ccc(C=C(C#N)C#N)cc1
InChIInChI=1S/C22H31N3O/c1-2-3-4-6-9-21(10-7-5-8-15-26)25-22-13-11-19(12-14-22)16-20(17-23)18-24/h11-14,16,21,25-26H,2-10,15H2,1H3
InChIKeyPIVHMLIFUPIKQD-UHFFFAOYSA-N
XLogP5.42
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N-tridecan-6-ylaniline
CID 151143089
(2S)-2-anilinooctan-1-ol
CID 135056963
2-benzylidenepropanedinitrile;1-chloropentane
CID 175325139
N-decan-4-yl-4-[[4-(decan-4-ylamino)phenyl]disulfanyl]aniline
CID 88842040
2-[[4-[bis(1-aminobutyl)amino]phenyl]methylidene]propanedinitrile
CID 88573694
5-(4-hydroxyanilino)tridecanoic acid
CID 139938501
2-fluoro-5-(undecan-6-ylamino)benzonitrile
CID 63477977
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
N-undecan-3-ylaniline
CID 171755615
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
5-[13-(5-hydroxypentylamino)nonadecan-7-ylamino]pentan-1-ol
CID 15272899
2-[4-(octan-2-ylamino)phenoxy]acetonitrile
CID 43129974

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-hydroxydodecan-6-ylamino)phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(1-hydroxydodecan-6-ylamino)phenyl]methylidene]propanedinitrile (CID 23184776) is 2-[[4-(1-hydroxydodecan-6-ylamino)phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(1-hydroxydodecan-6-ylamino)phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(1-hydroxydodecan-6-ylamino)phenyl]methylidene]propanedinitrile is CCCCCCC(CCCCCO)Nc1ccc(C=C(C#N)C#N)cc1.
What is the InChIKey of 2-[[4-(1-hydroxydodecan-6-ylamino)phenyl]methylidene]propanedinitrile?
The InChIKey is PIVHMLIFUPIKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-2-3-4-6-9-21(10-7-5-8-15-26)25-22-13-11-19(12-14-22)16-20(17-23)18-24/h11-14,16,21,25-26H,2-10,15H2,1H3.
What are the key properties of 2-[[4-(1-hydroxydodecan-6-ylamino)phenyl]methylidene]propanedinitrile?
2-[[4-(1-hydroxydodecan-6-ylamino)phenyl]methylidene]propanedinitrile has a molecular weight of 353.51 g/mol, XLogP of 5.42, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-hydroxydodecan-6-ylamino)phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 23184776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).