1-[(3-amino-4-methylphenyl)methyl]-N,N-diethylpyrrolidin-3-amine

C16H27N3 — CID 55224176

IUPAC1-[(3-amino-4-methylphenyl)methyl]-N,N-diethylpyrrolidin-3-amine
SMILESCCN(CC)C1CCN(Cc2ccc(C)c(N)c2)C1
InChIInChI=1S/C16H27N3/c1-4-19(5-2)15-8-9-18(12-15)11-14-7-6-13(3)16(17)10-14/h6-7,10,15H,4-5,8-9,11-12,17H2,1-3H3
InChIKeyBSQFDOWQTSNZOX-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.49
Rot. Bonds5

About 1-[(3-amino-4-methylphenyl)methyl]-N,N-diethylpyrrolidin-3-amine

1-[(3-amino-4-methylphenyl)methyl]-N,N-diethylpyrrolidin-3-amine (PubChem CID 55224176) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-[(3-amino-4-methylphenyl)methyl]-N,N-diethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[(3-amino-4-methylphenyl)methyl]-N,N-diethylpyrrolidin-3-amine
PubChem CID55224176
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name1-[(3-amino-4-methylphenyl)methyl]-N,N-diethylpyrrolidin-3-amine
SMILESCCN(CC)C1CCN(Cc2ccc(C)c(N)c2)C1
InChIInChI=1S/C16H27N3/c1-4-19(5-2)15-8-9-18(12-15)11-14-7-6-13(3)16(17)10-14/h6-7,10,15H,4-5,8-9,11-12,17H2,1-3H3
InChIKeyBSQFDOWQTSNZOX-UHFFFAOYSA-N
XLogP2.49
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-amino-4-methylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63532635
1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine
CID 115557189
1-[[4-(aminomethyl)phenyl]methyl]-N,N-diethylpyrrolidin-3-amine
CID 63166878
4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]pyridin-2-amine
CID 63165878
1-[[2-(aminomethyl)-4-pyridinyl]methyl]-N,N-diethylpyrrolidin-3-amine
CID 63888264
5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-methylaniline
CID 63621067
4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106788214
5-[(4-cyclopentylpiperazin-1-yl)methyl]-2-methylaniline
CID 62368313
1-[(2-amino-6-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine
CID 55159357
1-[(5-amino-2-chlorophenyl)methyl]-N,N-diethylpyrrolidin-3-amine
CID 63171749
N,N-diethyl-1-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 168961754
1-N-(1-ethylpiperidin-4-yl)-1-N,4-dimethylbenzene-1,3-diamine
CID 62912336

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-4-methylphenyl)methyl]-N,N-diethylpyrrolidin-3-amine?
The IUPAC name of 1-[(3-amino-4-methylphenyl)methyl]-N,N-diethylpyrrolidin-3-amine (CID 55224176) is 1-[(3-amino-4-methylphenyl)methyl]-N,N-diethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[(3-amino-4-methylphenyl)methyl]-N,N-diethylpyrrolidin-3-amine?
The canonical SMILES for 1-[(3-amino-4-methylphenyl)methyl]-N,N-diethylpyrrolidin-3-amine is CCN(CC)C1CCN(Cc2ccc(C)c(N)c2)C1.
What is the InChIKey of 1-[(3-amino-4-methylphenyl)methyl]-N,N-diethylpyrrolidin-3-amine?
The InChIKey is BSQFDOWQTSNZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-4-19(5-2)15-8-9-18(12-15)11-14-7-6-13(3)16(17)10-14/h6-7,10,15H,4-5,8-9,11-12,17H2,1-3H3.
What are the key properties of 1-[(3-amino-4-methylphenyl)methyl]-N,N-diethylpyrrolidin-3-amine?
1-[(3-amino-4-methylphenyl)methyl]-N,N-diethylpyrrolidin-3-amine has a molecular weight of 261.41 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-4-methylphenyl)methyl]-N,N-diethylpyrrolidin-3-amine is sourced from PubChem (CID 55224176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).