4-[4-amino-2-(1-phenylethyl)phenyl]-3-methylaniline

C21H22N2 — CID 89362936

IUPAC4-[4-amino-2-(1-phenylethyl)phenyl]-3-methylaniline
SMILESCc1cc(N)ccc1-c1ccc(N)cc1C(C)c1ccccc1
InChIInChI=1S/C21H22N2/c1-14-12-17(22)8-10-19(14)20-11-9-18(23)13-21(20)15(2)16-6-4-3-5-7-16/h3-13,15H,22-23H2,1-2H3
InChIKeyQPMBEEKOTQEKFG-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.98
Rot. Bonds3

About 4-[4-amino-2-(1-phenylethyl)phenyl]-3-methylaniline

4-[4-amino-2-(1-phenylethyl)phenyl]-3-methylaniline (PubChem CID 89362936) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-[4-amino-2-(1-phenylethyl)phenyl]-3-methylaniline.

Molecular Properties

Compound Name4-[4-amino-2-(1-phenylethyl)phenyl]-3-methylaniline
PubChem CID89362936
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC Name4-[4-amino-2-(1-phenylethyl)phenyl]-3-methylaniline
SMILESCc1cc(N)ccc1-c1ccc(N)cc1C(C)c1ccccc1
InChIInChI=1S/C21H22N2/c1-14-12-17(22)8-10-19(14)20-11-9-18(23)13-21(20)15(2)16-6-4-3-5-7-16/h3-13,15H,22-23H2,1-2H3
InChIKeyQPMBEEKOTQEKFG-UHFFFAOYSA-N
XLogP4.98
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2,6-bis(1-phenylethyl)aniline;4-methyl-2,6-bis[(1R)-1-phenylethyl]aniline
CID 162252807
4-[2,6-di(propan-2-yl)phenyl]-3-methylaniline
CID 146198028
4-(2-bromophenyl)-3-methylaniline
CID 115503554
4-[1-(4-amino-2-methylphenyl)ethyl]-3-methylaniline
CID 688047
4-(4-amino-2-ethylphenyl)-3-methylaniline
CID 118326748
2-(4-amino-2-methylphenyl)-2-phenylacetonitrile
CID 134112838
carbamic acid;3-methyl-4-phenylaniline
CID 175552466
2-methyl-1,3-bis(1-phenylethyl)benzene
CID 58862393
3-methyl-4-(1-phenylethylsulfinyl)aniline
CID 81192599
4-benzhydryloxy-3-methylaniline
CID 67820870
1-phenylethylbenzene
CID 11918
1-phenylethylbenzene
CID 142851428

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(1-phenylethyl)phenyl]-3-methylaniline?
The IUPAC name of 4-[4-amino-2-(1-phenylethyl)phenyl]-3-methylaniline (CID 89362936) is 4-[4-amino-2-(1-phenylethyl)phenyl]-3-methylaniline.
What is the SMILES notation for 4-[4-amino-2-(1-phenylethyl)phenyl]-3-methylaniline?
The canonical SMILES for 4-[4-amino-2-(1-phenylethyl)phenyl]-3-methylaniline is Cc1cc(N)ccc1-c1ccc(N)cc1C(C)c1ccccc1.
What is the InChIKey of 4-[4-amino-2-(1-phenylethyl)phenyl]-3-methylaniline?
The InChIKey is QPMBEEKOTQEKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2/c1-14-12-17(22)8-10-19(14)20-11-9-18(23)13-21(20)15(2)16-6-4-3-5-7-16/h3-13,15H,22-23H2,1-2H3.
What are the key properties of 4-[4-amino-2-(1-phenylethyl)phenyl]-3-methylaniline?
4-[4-amino-2-(1-phenylethyl)phenyl]-3-methylaniline has a molecular weight of 302.42 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(1-phenylethyl)phenyl]-3-methylaniline is sourced from PubChem (CID 89362936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).