4-[1-[4-(dimethylamino)phenyl]-3-ethylpent-1-enyl]-N,N-dimethylaniline;4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline;4-[(4-ethyliminocyclohexa-2,5-dien-1-yl)methyl]-N,N-dimethylaniline

C57H76N6 — CID 91231568

IUPAC4-[1-[4-(dimethylamino)phenyl]-3-ethylpent-1-enyl]-N,N-dimethylaniline;4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline;4-[(4-ethyliminocyclohexa-2,5-dien-1-yl)methyl]-N,N-dimethylaniline
SMILESCCC(C=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)CC.CCN=C1C=CC(Cc2ccc(N(C)C)cc2)C=C1.CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C23H32N2.2C17H22N2/c1-7-18(8-2)17-23(19-9-13-21(14-10-19)24(3)4)20-11-15-22(16-12-20)25(5)6;1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4;1-4-18-16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(2)3/h9-18H,7-8H2,1-6H3;5-12H,13H2,1-4H3;5-12,14H,4,13H2,1-3H3/b;;18-16-
InChIKeyAMPAHPGUQWNXFY-LIPHRXDRSA-N
MW845.28 g/mol
LogP12.59
Rot. Bonds15

About 4-[1-[4-(dimethylamino)phenyl]-3-ethylpent-1-enyl]-N,N-dimethylaniline;4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline;4-[(4-ethyliminocyclohexa-2,5-dien-1-yl)methyl]-N,N-dimethylaniline

4-[1-[4-(dimethylamino)phenyl]-3-ethylpent-1-enyl]-N,N-dimethylaniline;4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline;4-[(4-ethyliminocyclohexa-2,5-dien-1-yl)methyl]-N,N-dimethylaniline (PubChem CID 91231568) has the molecular formula C57H76N6 and a molecular weight of 845.28 g/mol. Its IUPAC name is 4-[1-[4-(dimethylamino)phenyl]-3-ethylpent-1-enyl]-N,N-dimethylaniline;4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline;4-[(4-ethyliminocyclohexa-2,5-dien-1-yl)methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1-[4-(dimethylamino)phenyl]-3-ethylpent-1-enyl]-N,N-dimethylaniline;4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline;4-[(4-ethyliminocyclohexa-2,5-dien-1-yl)methyl]-N,N-dimethylaniline
PubChem CID91231568
Molecular FormulaC57H76N6
Molecular Weight845.28 g/mol
Exact Mass844.61
IUPAC Name4-[1-[4-(dimethylamino)phenyl]-3-ethylpent-1-enyl]-N,N-dimethylaniline;4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline;4-[(4-ethyliminocyclohexa-2,5-dien-1-yl)methyl]-N,N-dimethylaniline
SMILESCCC(C=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)CC.CCN=C1C=CC(Cc2ccc(N(C)C)cc2)C=C1.CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C23H32N2.2C17H22N2/c1-7-18(8-2)17-23(19-9-13-21(14-10-19)24(3)4)20-11-15-22(16-12-20)25(5)6;1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4;1-4-18-16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(2)3/h9-18H,7-8H2,1-6H3;5-12H,13H2,1-4H3;5-12,14H,4,13H2,1-3H3/b;;18-16-
InChIKeyAMPAHPGUQWNXFY-LIPHRXDRSA-N
XLogP12.59
TPSA28.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.28
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(dimethylamino)phenyl]-3-ethylpent-1-enyl]-N,N-dimethylaniline;4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline;4-[(4-ethyliminocyclohexa-2,5-dien-1-yl)methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[1-[4-(dimethylamino)phenyl]-3-ethylpent-1-enyl]-N,N-dimethylaniline;4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline;4-[(4-ethyliminocyclohexa-2,5-dien-1-yl)methyl]-N,N-dimethylaniline (CID 91231568) is 4-[1-[4-(dimethylamino)phenyl]-3-ethylpent-1-enyl]-N,N-dimethylaniline;4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline;4-[(4-ethyliminocyclohexa-2,5-dien-1-yl)methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1-[4-(dimethylamino)phenyl]-3-ethylpent-1-enyl]-N,N-dimethylaniline;4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline;4-[(4-ethyliminocyclohexa-2,5-dien-1-yl)methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1-[4-(dimethylamino)phenyl]-3-ethylpent-1-enyl]-N,N-dimethylaniline;4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline;4-[(4-ethyliminocyclohexa-2,5-dien-1-yl)methyl]-N,N-dimethylaniline is CCC(C=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)CC.CCN=C1C=CC(Cc2ccc(N(C)C)cc2)C=C1.CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-[1-[4-(dimethylamino)phenyl]-3-ethylpent-1-enyl]-N,N-dimethylaniline;4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline;4-[(4-ethyliminocyclohexa-2,5-dien-1-yl)methyl]-N,N-dimethylaniline?
The InChIKey is AMPAHPGUQWNXFY-LIPHRXDRSA-N. The full InChI is InChI=1S/C23H32N2.2C17H22N2/c1-7-18(8-2)17-23(19-9-13-21(14-10-19)24(3)4)20-11-15-22(16-12-20)25(5)6;1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4;1-4-18-16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(2)3/h9-18H,7-8H2,1-6H3;5-12H,13H2,1-4H3;5-12,14H,4,13H2,1-3H3/b;;18-16-.
What are the key properties of 4-[1-[4-(dimethylamino)phenyl]-3-ethylpent-1-enyl]-N,N-dimethylaniline;4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline;4-[(4-ethyliminocyclohexa-2,5-dien-1-yl)methyl]-N,N-dimethylaniline?
4-[1-[4-(dimethylamino)phenyl]-3-ethylpent-1-enyl]-N,N-dimethylaniline;4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline;4-[(4-ethyliminocyclohexa-2,5-dien-1-yl)methyl]-N,N-dimethylaniline has a molecular weight of 845.28 g/mol, XLogP of 12.59, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(dimethylamino)phenyl]-3-ethylpent-1-enyl]-N,N-dimethylaniline;4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline;4-[(4-ethyliminocyclohexa-2,5-dien-1-yl)methyl]-N,N-dimethylaniline is sourced from PubChem (CID 91231568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).