N,N'-diphenylbut-2-ene-1,4-diamine;ethane;N-prop-2-enylaniline

C27H35N3 — CID 159867167

IUPACN,N'-diphenylbut-2-ene-1,4-diamine;ethane;N-prop-2-enylaniline
SMILESC(=CCNc1ccccc1)CNc1ccccc1.C=CCNc1ccccc1.CC
InChIInChI=1S/C16H18N2.C9H11N.C2H6/c1-3-9-15(10-4-1)17-13-7-8-14-18-16-11-5-2-6-12-16;1-2-8-10-9-6-4-3-5-7-9;1-2/h1-12,17-18H,13-14H2;2-7,10H,1,8H2;1-2H3
InChIKeyNRWKXDWBWNEONR-UHFFFAOYSA-N
MW401.60 g/mol
LogP7.08
Rot. Bonds9

About N,N'-diphenylbut-2-ene-1,4-diamine;ethane;N-prop-2-enylaniline

N,N'-diphenylbut-2-ene-1,4-diamine;ethane;N-prop-2-enylaniline (PubChem CID 159867167) has the molecular formula C27H35N3 and a molecular weight of 401.60 g/mol. Its IUPAC name is N,N'-diphenylbut-2-ene-1,4-diamine;ethane;N-prop-2-enylaniline.

Molecular Properties

Compound NameN,N'-diphenylbut-2-ene-1,4-diamine;ethane;N-prop-2-enylaniline
PubChem CID159867167
Molecular FormulaC27H35N3
Molecular Weight401.60 g/mol
Exact Mass401.28
IUPAC NameN,N'-diphenylbut-2-ene-1,4-diamine;ethane;N-prop-2-enylaniline
SMILESC(=CCNc1ccccc1)CNc1ccccc1.C=CCNc1ccccc1.CC
InChIInChI=1S/C16H18N2.C9H11N.C2H6/c1-3-9-15(10-4-1)17-13-7-8-14-18-16-11-5-2-6-12-16;1-2-8-10-9-6-4-3-5-7-9;1-2/h1-12,17-18H,13-14H2;2-7,10H,1,8H2;1-2H3
InChIKeyNRWKXDWBWNEONR-UHFFFAOYSA-N
XLogP7.08
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N,N'-diphenylbut-2-ene-1,4-diamine
CID 101288969
3-(bromomethyl)-N-prop-2-enylaniline
CID 91103507
N,4-bis(prop-2-enyl)aniline
CID 68976817
N-methylaniline;N-prop-2-enylprop-2-en-1-amine
CID 23221751
3-tert-butyl-N-prop-2-enylaniline
CID 171478062
4-iodo-N-prop-2-enylaniline
CID 62140116
3-[4-(prop-2-enylamino)phenyl]propanoic acid
CID 21163444
N-prop-2-enyl-4-[9-[4-(prop-2-enylamino)phenyl]fluoren-9-yl]aniline
CID 67926242
N,N'-diphenylpenta-1,3-diene-1,5-diamine;hydrochloride
CID 156769012
1-[4-(prop-2-enylamino)phenyl]ethanone
CID 21163521
4-(prop-2-enylamino)benzaldehyde
CID 13020046
N-[4-(prop-2-enylamino)phenyl]ethanesulfonamide
CID 112980149

Frequently Asked Questions

What is the IUPAC name of N,N'-diphenylbut-2-ene-1,4-diamine;ethane;N-prop-2-enylaniline?
The IUPAC name of N,N'-diphenylbut-2-ene-1,4-diamine;ethane;N-prop-2-enylaniline (CID 159867167) is N,N'-diphenylbut-2-ene-1,4-diamine;ethane;N-prop-2-enylaniline.
What is the SMILES notation for N,N'-diphenylbut-2-ene-1,4-diamine;ethane;N-prop-2-enylaniline?
The canonical SMILES for N,N'-diphenylbut-2-ene-1,4-diamine;ethane;N-prop-2-enylaniline is C(=CCNc1ccccc1)CNc1ccccc1.C=CCNc1ccccc1.CC.
What is the InChIKey of N,N'-diphenylbut-2-ene-1,4-diamine;ethane;N-prop-2-enylaniline?
The InChIKey is NRWKXDWBWNEONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2.C9H11N.C2H6/c1-3-9-15(10-4-1)17-13-7-8-14-18-16-11-5-2-6-12-16;1-2-8-10-9-6-4-3-5-7-9;1-2/h1-12,17-18H,13-14H2;2-7,10H,1,8H2;1-2H3.
What are the key properties of N,N'-diphenylbut-2-ene-1,4-diamine;ethane;N-prop-2-enylaniline?
N,N'-diphenylbut-2-ene-1,4-diamine;ethane;N-prop-2-enylaniline has a molecular weight of 401.60 g/mol, XLogP of 7.08, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diphenylbut-2-ene-1,4-diamine;ethane;N-prop-2-enylaniline is sourced from PubChem (CID 159867167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).