4-[1-(butylamino)ethenyl]-2-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1-N,1-N-dipropylbenzene-1,2-diamine

C26H41N3 — CID 144514175

IUPAC4-[1-(butylamino)ethenyl]-2-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1-N,1-N-dipropylbenzene-1,2-diamine
SMILESC=C(Nc1cc(C(=C)NCCCC)ccc1N(CCC)CCC)/C(C)=C/C=C\C
InChIInChI=1S/C26H41N3/c1-8-12-14-21(5)22(6)28-25-20-24(23(7)27-17-13-9-2)15-16-26(25)29(18-10-3)19-11-4/h8,12,14-16,20,27-28H,6-7,9-11,13,17-19H2,1-5H3/b12-8-,21-14+
InChIKeyWNQQHSTUQAQMTD-OFLNFLCBSA-N
MW395.64 g/mol
LogP7.12
Rot. Bonds14

About 4-[1-(butylamino)ethenyl]-2-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1-N,1-N-dipropylbenzene-1,2-diamine

4-[1-(butylamino)ethenyl]-2-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1-N,1-N-dipropylbenzene-1,2-diamine (PubChem CID 144514175) has the molecular formula C26H41N3 and a molecular weight of 395.64 g/mol. Its IUPAC name is 4-[1-(butylamino)ethenyl]-2-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1-N,1-N-dipropylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-[1-(butylamino)ethenyl]-2-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1-N,1-N-dipropylbenzene-1,2-diamine
PubChem CID144514175
Molecular FormulaC26H41N3
Molecular Weight395.64 g/mol
Exact Mass395.33
IUPAC Name4-[1-(butylamino)ethenyl]-2-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1-N,1-N-dipropylbenzene-1,2-diamine
SMILESC=C(Nc1cc(C(=C)NCCCC)ccc1N(CCC)CCC)/C(C)=C/C=C\C
InChIInChI=1S/C26H41N3/c1-8-12-14-21(5)22(6)28-25-20-24(23(7)27-17-13-9-2)15-16-26(25)29(18-10-3)19-11-4/h8,12,14-16,20,27-28H,6-7,9-11,13,17-19H2,1-5H3/b12-8-,21-14+
InChIKeyWNQQHSTUQAQMTD-OFLNFLCBSA-N
XLogP7.12
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.64
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[1-(butylamino)ethenyl]-2-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1-N,1-N-dipropylbenzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[1-(butylamino)ethenyl]-N-(1-cyclopenta-1,3-dien-1-ylethenyl)-2-methylaniline
CID 144513961
methanamine;2-methyl-N,N-dipropylaniline;2-methylhex-1-ene;N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine
CID 144514178
(E)-3-[4-(dibutylamino)-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoic acid
CID 147558885
N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]propan-1-amine
CID 156841468
5-[1-(butylamino)ethenyl]-N-[1-(2-methylphenyl)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]aniline;2-methylhex-1-ene
CID 144514353
N-[1-(4-methylphenyl)ethenyl]-N',N'-dipropylethane-1,2-diamine
CID 143144030
N-[2-(dipropylamino)-5-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]furan-2-carboxamide
CID 130372937
N-[1-(4-methoxy-3-methylphenyl)ethenyl]propan-1-amine
CID 142928998
N-[1-[4-methyl-3-[2-(1,3-thiazol-4-yl)prop-2-enyl]phenyl]ethenyl]butan-1-amine
CID 144514179
butane;2-butyl-N-[(3E)-3,6-dimethylhepta-1,3,5-trien-2-yl]-5-prop-1-en-2-ylaniline;(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;2-methylpent-1-ene;pentane;propane
CID 144513889
3-[(2,5-dimethylphenyl)sulfonylamino]-4-(dipropylamino)benzoic acid
CID 50767094
methyl 4-[ethyl(propyl)amino]-3-(methylideneamino)benzoate
CID 145289554

Frequently Asked Questions

What is the IUPAC name of 4-[1-(butylamino)ethenyl]-2-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1-N,1-N-dipropylbenzene-1,2-diamine?
The IUPAC name of 4-[1-(butylamino)ethenyl]-2-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1-N,1-N-dipropylbenzene-1,2-diamine (CID 144514175) is 4-[1-(butylamino)ethenyl]-2-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1-N,1-N-dipropylbenzene-1,2-diamine.
What is the SMILES notation for 4-[1-(butylamino)ethenyl]-2-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1-N,1-N-dipropylbenzene-1,2-diamine?
The canonical SMILES for 4-[1-(butylamino)ethenyl]-2-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1-N,1-N-dipropylbenzene-1,2-diamine is C=C(Nc1cc(C(=C)NCCCC)ccc1N(CCC)CCC)/C(C)=C/C=C\C.
What is the InChIKey of 4-[1-(butylamino)ethenyl]-2-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1-N,1-N-dipropylbenzene-1,2-diamine?
The InChIKey is WNQQHSTUQAQMTD-OFLNFLCBSA-N. The full InChI is InChI=1S/C26H41N3/c1-8-12-14-21(5)22(6)28-25-20-24(23(7)27-17-13-9-2)15-16-26(25)29(18-10-3)19-11-4/h8,12,14-16,20,27-28H,6-7,9-11,13,17-19H2,1-5H3/b12-8-,21-14+.
What are the key properties of 4-[1-(butylamino)ethenyl]-2-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1-N,1-N-dipropylbenzene-1,2-diamine?
4-[1-(butylamino)ethenyl]-2-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1-N,1-N-dipropylbenzene-1,2-diamine has a molecular weight of 395.64 g/mol, XLogP of 7.12, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(butylamino)ethenyl]-2-N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]-1-N,1-N-dipropylbenzene-1,2-diamine is sourced from PubChem (CID 144514175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).