3-[bis[4-(dimethylamino)phenyl]methyl]aniline;ethane

C27H39N3 — CID 142155282

IUPAC3-[bis[4-(dimethylamino)phenyl]methyl]aniline;ethane
SMILESCC.CC.CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2cccc(N)c2)cc1
InChIInChI=1S/C23H27N3.2C2H6/c1-25(2)21-12-8-17(9-13-21)23(19-6-5-7-20(24)16-19)18-10-14-22(15-11-18)26(3)4;2*1-2/h5-16,23H,24H2,1-4H3;2*1-2H3
InChIKeyYLPBITIOXMXTHN-UHFFFAOYSA-N
MW405.63 g/mol
LogP6.63
Rot. Bonds5

About 3-[bis[4-(dimethylamino)phenyl]methyl]aniline;ethane

3-[bis[4-(dimethylamino)phenyl]methyl]aniline;ethane (PubChem CID 142155282) has the molecular formula C27H39N3 and a molecular weight of 405.63 g/mol. Its IUPAC name is 3-[bis[4-(dimethylamino)phenyl]methyl]aniline;ethane.

Molecular Properties

Compound Name3-[bis[4-(dimethylamino)phenyl]methyl]aniline;ethane
PubChem CID142155282
Molecular FormulaC27H39N3
Molecular Weight405.63 g/mol
Exact Mass405.31
IUPAC Name3-[bis[4-(dimethylamino)phenyl]methyl]aniline;ethane
SMILESCC.CC.CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2cccc(N)c2)cc1
InChIInChI=1S/C23H27N3.2C2H6/c1-25(2)21-12-8-17(9-13-21)23(19-6-5-7-20(24)16-19)18-10-14-22(15-11-18)26(3)4;2*1-2/h5-16,23H,24H2,1-4H3;2*1-2H3
InChIKeyYLPBITIOXMXTHN-UHFFFAOYSA-N
XLogP6.63
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(dimethylamino)phenyl]-(3-ethenylphenyl)methyl]-N,N-dimethylaniline
CID 70462536
4-[(4-iodophenyl)-phenylmethyl]-N,N-dimethylaniline
CID 138551235
4-[(3,5-dichlorophenyl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
CID 154612128
4-[(E)-2-[4-[bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 99649280
4-[[4-(dimethylamino)phenyl]-(9H-fluoren-2-yl)methyl]-N,N-dimethylaniline
CID 71318023
1-(3-aminophenyl)-2-(dipropylamino)ethanol
CID 55055730
4-benzhydrylbenzene-1,2-diamine
CID 154281140
3-N-[4-(3-amino-N-methylanilino)phenyl]-3-N-methylbenzene-1,3-diamine
CID 70215054
4-[(2-chlorophenyl)-phenylmethyl]-N,N-dimethylaniline
CID 22115274
3-[1-(4-propan-2-ylphenyl)ethyl]aniline
CID 118363165
4-[1-(3-aminophenyl)ethyl-methylamino]benzonitrile
CID 60869632
[4-(dimethylamino)phenyl]-(3-methoxyphenyl)methanol
CID 63893480

Frequently Asked Questions

What is the IUPAC name of 3-[bis[4-(dimethylamino)phenyl]methyl]aniline;ethane?
The IUPAC name of 3-[bis[4-(dimethylamino)phenyl]methyl]aniline;ethane (CID 142155282) is 3-[bis[4-(dimethylamino)phenyl]methyl]aniline;ethane.
What is the SMILES notation for 3-[bis[4-(dimethylamino)phenyl]methyl]aniline;ethane?
The canonical SMILES for 3-[bis[4-(dimethylamino)phenyl]methyl]aniline;ethane is CC.CC.CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2cccc(N)c2)cc1.
What is the InChIKey of 3-[bis[4-(dimethylamino)phenyl]methyl]aniline;ethane?
The InChIKey is YLPBITIOXMXTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3.2C2H6/c1-25(2)21-12-8-17(9-13-21)23(19-6-5-7-20(24)16-19)18-10-14-22(15-11-18)26(3)4;2*1-2/h5-16,23H,24H2,1-4H3;2*1-2H3.
What are the key properties of 3-[bis[4-(dimethylamino)phenyl]methyl]aniline;ethane?
3-[bis[4-(dimethylamino)phenyl]methyl]aniline;ethane has a molecular weight of 405.63 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[4-(dimethylamino)phenyl]methyl]aniline;ethane is sourced from PubChem (CID 142155282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).