1-[4-(1-aminoethyl)phenyl]pyrrolidine-2-carbaldehyde

C13H18N2O — CID 167239299

IUPAC1-[4-(1-aminoethyl)phenyl]pyrrolidine-2-carbaldehyde
SMILESCC(N)c1ccc(N2CCCC2C=O)cc1
InChIInChI=1S/C13H18N2O/c1-10(14)11-4-6-12(7-5-11)15-8-2-3-13(15)9-16/h4-7,9-10,13H,2-3,8,14H2,1H3
InChIKeyJVBXSYUAMQTMHM-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.87
Rot. Bonds3

About 1-[4-(1-aminoethyl)phenyl]pyrrolidine-2-carbaldehyde

1-[4-(1-aminoethyl)phenyl]pyrrolidine-2-carbaldehyde (PubChem CID 167239299) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)phenyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)phenyl]pyrrolidine-2-carbaldehyde
PubChem CID167239299
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1-[4-(1-aminoethyl)phenyl]pyrrolidine-2-carbaldehyde
SMILESCC(N)c1ccc(N2CCCC2C=O)cc1
InChIInChI=1S/C13H18N2O/c1-10(14)11-4-6-12(7-5-11)15-8-2-3-13(15)9-16/h4-7,9-10,13H,2-3,8,14H2,1H3
InChIKeyJVBXSYUAMQTMHM-UHFFFAOYSA-N
XLogP1.87
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-[4-(1-aminoethyl)phenyl]pyrrolidine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methylphenyl)-3-(1-pyrrolidinyl)butanamide
CID 4637275
4-[4-((111C)methylamino)phenyl]-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 15227879
N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]propanamide
CID 2994342
(S)-Pyrrolidine-2-carboxylic acid o-tolylamide
CID 24746793
3-Amino-1-(4-methylphenyl)pyrrolidin-2-one
CID 21935609
1-(3-(1-Aminoethyl)phenyl)pyrrolidin-2-one
CID 50987520
(2S)-N-(4-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 8027415
N-(3,4-dimethylphenyl)-1,2-dimethylpyrrolidine-2-carboxamide
CID 49790860
2-[4-(2-Piperidin-1-ylethyl)anilino]butanamide
CID 56788823
1-ethyl-N-(2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 72198956
1-butyl-N-(2-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 72198957
1-butyl-N-(2-ethylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 72198965

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)phenyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of 1-[4-(1-aminoethyl)phenyl]pyrrolidine-2-carbaldehyde (CID 167239299) is 1-[4-(1-aminoethyl)phenyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-[4-(1-aminoethyl)phenyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-[4-(1-aminoethyl)phenyl]pyrrolidine-2-carbaldehyde is CC(N)c1ccc(N2CCCC2C=O)cc1.
What is the InChIKey of 1-[4-(1-aminoethyl)phenyl]pyrrolidine-2-carbaldehyde?
The InChIKey is JVBXSYUAMQTMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10(14)11-4-6-12(7-5-11)15-8-2-3-13(15)9-16/h4-7,9-10,13H,2-3,8,14H2,1H3.
What are the key properties of 1-[4-(1-aminoethyl)phenyl]pyrrolidine-2-carbaldehyde?
1-[4-(1-aminoethyl)phenyl]pyrrolidine-2-carbaldehyde has a molecular weight of 218.30 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)phenyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 167239299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).