4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]aniline

C17H22N2 — CID 61481760

IUPAC4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]aniline
SMILESCc1ccc(C)c(CN(C)Cc2ccc(N)cc2)c1
InChIInChI=1S/C17H22N2/c1-13-4-5-14(2)16(10-13)12-19(3)11-15-6-8-17(18)9-7-15/h4-10H,11-12,18H2,1-3H3
InChIKeyIDQCJUGCOUFFSX-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.52
Rot. Bonds4

About 4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]aniline

4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]aniline (PubChem CID 61481760) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]aniline.

Molecular Properties

Compound Name4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]aniline
PubChem CID61481760
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]aniline
SMILESCc1ccc(C)c(CN(C)Cc2ccc(N)cc2)c1
InChIInChI=1S/C17H22N2/c1-13-4-5-14(2)16(10-13)12-19(3)11-15-6-8-17(18)9-7-15/h4-10H,11-12,18H2,1-3H3
InChIKeyIDQCJUGCOUFFSX-UHFFFAOYSA-N
XLogP3.52
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(2,5-dimethylphenyl)methyl]-N-methyl-1-phenylmethanamine
CID 10610052
3-[[benzyl(methyl)amino]methyl]-4-methylaniline
CID 82129969
4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid
CID 61481680
4-bromo-3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline
CID 115297546
[4-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 115213236
N-[(4-aminophenyl)methyl]-N,2,5-trimethylbenzamide
CID 43458074
[(2,5-dimethylphenyl)methyl-methylamino]methanol
CID 115229092
[(2,5-dimethylphenyl)methyl-methylamino]methanethiol
CID 115228030
4-[[(4-ethylphenyl)methyl-methylamino]methyl]aniline
CID 43587265
4-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-N-methylaniline
CID 115212798
4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]aniline
CID 43458300
1-[(2,5-dimethylphenyl)methyl-methylamino]propan-2-ol
CID 62333578

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]aniline?
The IUPAC name of 4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]aniline (CID 61481760) is 4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]aniline.
What is the SMILES notation for 4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]aniline?
The canonical SMILES for 4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]aniline is Cc1ccc(C)c(CN(C)Cc2ccc(N)cc2)c1.
What is the InChIKey of 4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]aniline?
The InChIKey is IDQCJUGCOUFFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-13-4-5-14(2)16(10-13)12-19(3)11-15-6-8-17(18)9-7-15/h4-10H,11-12,18H2,1-3H3.
What are the key properties of 4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]aniline?
4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]aniline has a molecular weight of 254.38 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]aniline is sourced from PubChem (CID 61481760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).