4-[[N-[(4-aminophenyl)methyl]anilino]methyl]aniline;ethane

C22H27N3 — CID 90899245

IUPAC4-[[N-[(4-aminophenyl)methyl]anilino]methyl]aniline;ethane
SMILESCC.Nc1ccc(CN(Cc2ccc(N)cc2)c2ccccc2)cc1
InChIInChI=1S/C20H21N3.C2H6/c21-18-10-6-16(7-11-18)14-23(20-4-2-1-3-5-20)15-17-8-12-19(22)13-9-17;1-2/h1-13H,14-15,21-22H2;1-2H3
InChIKeyAPJRFCWJTKXQPQ-UHFFFAOYSA-N
MW333.48 g/mol
LogP5.08
Rot. Bonds5

About 4-[[N-[(4-aminophenyl)methyl]anilino]methyl]aniline;ethane

4-[[N-[(4-aminophenyl)methyl]anilino]methyl]aniline;ethane (PubChem CID 90899245) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is 4-[[N-[(4-aminophenyl)methyl]anilino]methyl]aniline;ethane.

Molecular Properties

Compound Name4-[[N-[(4-aminophenyl)methyl]anilino]methyl]aniline;ethane
PubChem CID90899245
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC Name4-[[N-[(4-aminophenyl)methyl]anilino]methyl]aniline;ethane
SMILESCC.Nc1ccc(CN(Cc2ccc(N)cc2)c2ccccc2)cc1
InChIInChI=1S/C20H21N3.C2H6/c21-18-10-6-16(7-11-18)14-23(20-4-2-1-3-5-20)15-17-8-12-19(22)13-9-17;1-2/h1-13H,14-15,21-22H2;1-2H3
InChIKeyAPJRFCWJTKXQPQ-UHFFFAOYSA-N
XLogP5.08
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N,N-dibenzylaniline
CID 139071697
aniline;N-benzyl-N-methylaniline
CID 163577424
4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
CID 101475742
N,N-bis[(4-ethenylphenyl)methyl]aniline
CID 86166362
4-N-ethyl-4-N-[(4-iodophenyl)methyl]benzene-1,4-diamine
CID 65476799
N-benzyl-N-propylaniline
CID 14671265
4-(2-aminoethyl)-N-benzyl-N-ethylaniline
CID 63783223
N,N-dibenzyl-4-(2,2,2-trifluoroethyl)aniline
CID 142549273
N-[(4-bromophenyl)methyl]-N-ethylaniline
CID 60683468
4-[(N-benzylanilino)methyl]-2-methoxyphenol
CID 174576798
4-N-[(4-iodophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 65477008
N-[[4-(aminomethyl)phenyl]methyl]-N-butylaniline
CID 64584404

Frequently Asked Questions

What is the IUPAC name of 4-[[N-[(4-aminophenyl)methyl]anilino]methyl]aniline;ethane?
The IUPAC name of 4-[[N-[(4-aminophenyl)methyl]anilino]methyl]aniline;ethane (CID 90899245) is 4-[[N-[(4-aminophenyl)methyl]anilino]methyl]aniline;ethane.
What is the SMILES notation for 4-[[N-[(4-aminophenyl)methyl]anilino]methyl]aniline;ethane?
The canonical SMILES for 4-[[N-[(4-aminophenyl)methyl]anilino]methyl]aniline;ethane is CC.Nc1ccc(CN(Cc2ccc(N)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-[[N-[(4-aminophenyl)methyl]anilino]methyl]aniline;ethane?
The InChIKey is APJRFCWJTKXQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3.C2H6/c21-18-10-6-16(7-11-18)14-23(20-4-2-1-3-5-20)15-17-8-12-19(22)13-9-17;1-2/h1-13H,14-15,21-22H2;1-2H3.
What are the key properties of 4-[[N-[(4-aminophenyl)methyl]anilino]methyl]aniline;ethane?
4-[[N-[(4-aminophenyl)methyl]anilino]methyl]aniline;ethane has a molecular weight of 333.48 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[(4-aminophenyl)methyl]anilino]methyl]aniline;ethane is sourced from PubChem (CID 90899245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).