2-[[4-[bis(1-aminobutyl)amino]phenyl]methylidene]propanedinitrile

C18H25N5 — CID 88573694

IUPAC2-[[4-[bis(1-aminobutyl)amino]phenyl]methylidene]propanedinitrile
SMILESCCCC(N)N(c1ccc(C=C(C#N)C#N)cc1)C(N)CCC
InChIInChI=1S/C18H25N5/c1-3-5-17(21)23(18(22)6-4-2)16-9-7-14(8-10-16)11-15(12-19)13-20/h7-11,17-18H,3-6,21-22H2,1-2H3
InChIKeyDZJXTFDTVJYORC-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.09
Rot. Bonds8

About 2-[[4-[bis(1-aminobutyl)amino]phenyl]methylidene]propanedinitrile

2-[[4-[bis(1-aminobutyl)amino]phenyl]methylidene]propanedinitrile (PubChem CID 88573694) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[[4-[bis(1-aminobutyl)amino]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[bis(1-aminobutyl)amino]phenyl]methylidene]propanedinitrile
PubChem CID88573694
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC Name2-[[4-[bis(1-aminobutyl)amino]phenyl]methylidene]propanedinitrile
SMILESCCCC(N)N(c1ccc(C=C(C#N)C#N)cc1)C(N)CCC
InChIInChI=1S/C18H25N5/c1-3-5-17(21)23(18(22)6-4-2)16-9-7-14(8-10-16)11-15(12-19)13-20/h7-11,17-18H,3-6,21-22H2,1-2H3
InChIKeyDZJXTFDTVJYORC-UHFFFAOYSA-N
XLogP3.09
TPSA102.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2-methylpropyl)phenyl]methylidene]propanedinitrile
CID 19101028
2-benzylidenepropanedinitrile;1-chloropentane
CID 175325139
2-[[4-(1-hydroxydodecan-6-ylamino)phenyl]methylidene]propanedinitrile
CID 23184776
2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile
CID 24813706
2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile
CID 118474785
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
(2Z)-3-amino-2-[[4-(dipropylamino)phenyl]methylidene]butanenitrile;3-methyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 144927850
(E)-2-aminosulfanyl-3-[4-(dipropylamino)phenyl]prop-2-enenitrile
CID 145041393
2-[[4-[di(butan-2-yl)amino]-2-methylphenyl]methylidene]propanedinitrile
CID 21288905
[4-(2,2-dicyanoethenyl)phenyl]boronic acid
CID 55255339
CID 11016087
CID 11016087
2-[[4-[dimethyl(trimethylsilyl)silyl]phenyl]methylidene]propanedinitrile
CID 15156874

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(1-aminobutyl)amino]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[bis(1-aminobutyl)amino]phenyl]methylidene]propanedinitrile (CID 88573694) is 2-[[4-[bis(1-aminobutyl)amino]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[bis(1-aminobutyl)amino]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[bis(1-aminobutyl)amino]phenyl]methylidene]propanedinitrile is CCCC(N)N(c1ccc(C=C(C#N)C#N)cc1)C(N)CCC.
What is the InChIKey of 2-[[4-[bis(1-aminobutyl)amino]phenyl]methylidene]propanedinitrile?
The InChIKey is DZJXTFDTVJYORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5/c1-3-5-17(21)23(18(22)6-4-2)16-9-7-14(8-10-16)11-15(12-19)13-20/h7-11,17-18H,3-6,21-22H2,1-2H3.
What are the key properties of 2-[[4-[bis(1-aminobutyl)amino]phenyl]methylidene]propanedinitrile?
2-[[4-[bis(1-aminobutyl)amino]phenyl]methylidene]propanedinitrile has a molecular weight of 311.43 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(1-aminobutyl)amino]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 88573694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).