N-[(4-aminophenyl)methyl]-3-[(dimethylamino)methyl]aniline

C16H21N3 — CID 83962509

IUPACN-[(4-aminophenyl)methyl]-3-[(dimethylamino)methyl]aniline
SMILESCN(C)Cc1cccc(NCc2ccc(N)cc2)c1
InChIInChI=1S/C16H21N3/c1-19(2)12-14-4-3-5-16(10-14)18-11-13-6-8-15(17)9-7-13/h3-10,18H,11-12,17H2,1-2H3
InChIKeyGGUJDJQEWSHLJS-UHFFFAOYSA-N
MW255.37 g/mol
LogP2.94
Rot. Bonds5

About N-[(4-aminophenyl)methyl]-3-[(dimethylamino)methyl]aniline

N-[(4-aminophenyl)methyl]-3-[(dimethylamino)methyl]aniline (PubChem CID 83962509) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-3-[(dimethylamino)methyl]aniline.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-3-[(dimethylamino)methyl]aniline
PubChem CID83962509
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC NameN-[(4-aminophenyl)methyl]-3-[(dimethylamino)methyl]aniline
SMILESCN(C)Cc1cccc(NCc2ccc(N)cc2)c1
InChIInChI=1S/C16H21N3/c1-19(2)12-14-4-3-5-16(10-14)18-11-13-6-8-15(17)9-7-13/h3-10,18H,11-12,17H2,1-2H3
InChIKeyGGUJDJQEWSHLJS-UHFFFAOYSA-N
XLogP2.94
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 52.94
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

3-[(dimethylamino)methyl]-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 43435749
2-[[3-[(dimethylamino)methyl]anilino]methyl]thiophen-3-amine
CID 66385340
N-[(3-chloro-4-methylphenyl)methyl]-3-[(dimethylamino)methyl]aniline
CID 106816343
N-[(4-bromo-3-fluorophenyl)methyl]-3-[(dimethylamino)methyl]aniline
CID 81437225
3-[(dimethylamino)methyl]-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62329226
N-[(6-bromo-2-pyridinyl)methyl]-3-[(dimethylamino)methyl]aniline
CID 112581995
4-(anilinomethyl)aniline;dihydrochloride
CID 517605
N-(cyclopropylmethyl)-3-[(dimethylamino)methyl]aniline
CID 43688859
3-[(dimethylamino)methyl]-N-pentylaniline
CID 43688686
N-[(4-chlorophenyl)methyl]-3-(diethylaminomethyl)aniline
CID 43435845
3-[(dimethylamino)methyl]-N-phenylaniline
CID 173320558
4-chloro-2-[[3-[(dimethylamino)methyl]anilino]methyl]phenol
CID 43688843

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-3-[(dimethylamino)methyl]aniline?
The IUPAC name of N-[(4-aminophenyl)methyl]-3-[(dimethylamino)methyl]aniline (CID 83962509) is N-[(4-aminophenyl)methyl]-3-[(dimethylamino)methyl]aniline.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-3-[(dimethylamino)methyl]aniline?
The canonical SMILES for N-[(4-aminophenyl)methyl]-3-[(dimethylamino)methyl]aniline is CN(C)Cc1cccc(NCc2ccc(N)cc2)c1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-3-[(dimethylamino)methyl]aniline?
The InChIKey is GGUJDJQEWSHLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-19(2)12-14-4-3-5-16(10-14)18-11-13-6-8-15(17)9-7-13/h3-10,18H,11-12,17H2,1-2H3.
What are the key properties of N-[(4-aminophenyl)methyl]-3-[(dimethylamino)methyl]aniline?
N-[(4-aminophenyl)methyl]-3-[(dimethylamino)methyl]aniline has a molecular weight of 255.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-3-[(dimethylamino)methyl]aniline is sourced from PubChem (CID 83962509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).