2-methyl-N-(2-methylphenyl)-4-(4-pyrrolidin-1-ylbutyl)aniline

C22H30N2 — CID 22662685

IUPAC2-methyl-N-(2-methylphenyl)-4-(4-pyrrolidin-1-ylbutyl)aniline
SMILESCc1ccccc1Nc1ccc(CCCCN2CCCC2)cc1C
InChIInChI=1S/C22H30N2/c1-18-9-3-4-11-21(18)23-22-13-12-20(17-19(22)2)10-5-6-14-24-15-7-8-16-24/h3-4,9,11-13,17,23H,5-8,10,14-16H2,1-2H3
InChIKeyBHAMBAJRZVWEJS-UHFFFAOYSA-N
MW322.50 g/mol
LogP5.47
Rot. Bonds7

About 2-methyl-N-(2-methylphenyl)-4-(4-pyrrolidin-1-ylbutyl)aniline

2-methyl-N-(2-methylphenyl)-4-(4-pyrrolidin-1-ylbutyl)aniline (PubChem CID 22662685) has the molecular formula C22H30N2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 2-methyl-N-(2-methylphenyl)-4-(4-pyrrolidin-1-ylbutyl)aniline.

Molecular Properties

Compound Name2-methyl-N-(2-methylphenyl)-4-(4-pyrrolidin-1-ylbutyl)aniline
PubChem CID22662685
Molecular FormulaC22H30N2
Molecular Weight322.50 g/mol
Exact Mass322.24
IUPAC Name2-methyl-N-(2-methylphenyl)-4-(4-pyrrolidin-1-ylbutyl)aniline
SMILESCc1ccccc1Nc1ccc(CCCCN2CCCC2)cc1C
InChIInChI=1S/C22H30N2/c1-18-9-3-4-11-21(18)23-22-13-12-20(17-19(22)2)10-5-6-14-24-15-7-8-16-24/h3-4,9,11-13,17,23H,5-8,10,14-16H2,1-2H3
InChIKeyBHAMBAJRZVWEJS-UHFFFAOYSA-N
XLogP5.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethylphenyl)ethyl]-4-piperidin-1-ylbutan-1-amine
CID 173324718
1-(11-phenylundecyl)piperidine;hydrochloride
CID 173446957
3-[4-(azepan-1-yl)butyl]aniline
CID 94266670
N-(2-methylphenyl)-3-pyrrolidin-1-ylpropanamide;hydrochloride
CID 2902883
1-[3-[3-(4-fluoro-3-methylphenyl)propoxy]propyl]pyrrolidine
CID 11978616
1-[3-[3-(4-chloro-3-methylphenyl)propoxy]propyl]piperidine
CID 146327178
2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid
CID 68963998
6-phenylhexan-1-ol;1-(6-phenylhexyl)piperidine
CID 23016534
1-[2-(3-methyl-4-propan-2-ylphenyl)ethyl]piperidine
CID 177291992
1-[6-(4-methoxyphenyl)hexyl]piperidine
CID 129295861
[2-methoxy-5-[5-[4-(2-methylphenyl)piperazin-1-yl]pentyl]phenyl]urea
CID 57123647
3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine
CID 28658239

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylphenyl)-4-(4-pyrrolidin-1-ylbutyl)aniline?
The IUPAC name of 2-methyl-N-(2-methylphenyl)-4-(4-pyrrolidin-1-ylbutyl)aniline (CID 22662685) is 2-methyl-N-(2-methylphenyl)-4-(4-pyrrolidin-1-ylbutyl)aniline.
What is the SMILES notation for 2-methyl-N-(2-methylphenyl)-4-(4-pyrrolidin-1-ylbutyl)aniline?
The canonical SMILES for 2-methyl-N-(2-methylphenyl)-4-(4-pyrrolidin-1-ylbutyl)aniline is Cc1ccccc1Nc1ccc(CCCCN2CCCC2)cc1C.
What is the InChIKey of 2-methyl-N-(2-methylphenyl)-4-(4-pyrrolidin-1-ylbutyl)aniline?
The InChIKey is BHAMBAJRZVWEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2/c1-18-9-3-4-11-21(18)23-22-13-12-20(17-19(22)2)10-5-6-14-24-15-7-8-16-24/h3-4,9,11-13,17,23H,5-8,10,14-16H2,1-2H3.
What are the key properties of 2-methyl-N-(2-methylphenyl)-4-(4-pyrrolidin-1-ylbutyl)aniline?
2-methyl-N-(2-methylphenyl)-4-(4-pyrrolidin-1-ylbutyl)aniline has a molecular weight of 322.50 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylphenyl)-4-(4-pyrrolidin-1-ylbutyl)aniline is sourced from PubChem (CID 22662685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).