(3R,4R)-1-benzyl-4-[3-(4-chlorophenyl)prop-2-ynoxy]pyrrolidin-3-amine

C20H21ClN2O — CID 143813364

IUPAC(3R,4R)-1-benzyl-4-[3-(4-chlorophenyl)prop-2-ynoxy]pyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2ccccc2)C[C@H]1OCC#Cc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O/c21-18-10-8-16(9-11-18)7-4-12-24-20-15-23(14-19(20)22)13-17-5-2-1-3-6-17/h1-3,5-6,8-11,19-20H,12-15,22H2/t19-,20-/m1/s1
InChIKeyHXQMOZJNFGNRFE-WOJBJXKFSA-N
MW340.85 g/mol
LogP2.92
Rot. Bonds4

About (3R,4R)-1-benzyl-4-[3-(4-chlorophenyl)prop-2-ynoxy]pyrrolidin-3-amine

(3R,4R)-1-benzyl-4-[3-(4-chlorophenyl)prop-2-ynoxy]pyrrolidin-3-amine (PubChem CID 143813364) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-4-[3-(4-chlorophenyl)prop-2-ynoxy]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-4-[3-(4-chlorophenyl)prop-2-ynoxy]pyrrolidin-3-amine
PubChem CID143813364
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name(3R,4R)-1-benzyl-4-[3-(4-chlorophenyl)prop-2-ynoxy]pyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2ccccc2)C[C@H]1OCC#Cc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O/c21-18-10-8-16(9-11-18)7-4-12-24-20-15-23(14-19(20)22)13-17-5-2-1-3-6-17/h1-3,5-6,8-11,19-20H,12-15,22H2/t19-,20-/m1/s1
InChIKeyHXQMOZJNFGNRFE-WOJBJXKFSA-N
XLogP2.92
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,4R)-1-benzyl-4-[3-(4-chlorophenyl)prop-2-ynoxy]pyrrolidin-3-amine 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

(3R,4R)-1-benzyl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidin-3-amine
CID 143813368
1-benzylpyrrolidine-3,4-diamine;cyclobutane-1,2-diamine;cyclopropane-1,2-diamine
CID 158227606
3-[4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 103537557
(3S,4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-amine
CID 99723964
1-benzyl-4-(3,5-dichlorophenyl)pyrrolidin-3-amine
CID 131117119
3-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 79184556
(3S,5R)-1-benzyl-3,5-dimethylpiperidin-4-amine
CID 92979356
4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine
CID 10497194
(3S,4R)-1-benzyl-4-(difluoromethyl)pyrrolidin-3-amine
CID 146050042
4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 79184277
(3S,4R)-1-benzyl-4-ethylpyrrolidin-3-ol
CID 57045077
1-benzyl-4-ethylpyrrolidin-3-ol
CID 18939335

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-4-[3-(4-chlorophenyl)prop-2-ynoxy]pyrrolidin-3-amine?
The IUPAC name of (3R,4R)-1-benzyl-4-[3-(4-chlorophenyl)prop-2-ynoxy]pyrrolidin-3-amine (CID 143813364) is (3R,4R)-1-benzyl-4-[3-(4-chlorophenyl)prop-2-ynoxy]pyrrolidin-3-amine.
What is the SMILES notation for (3R,4R)-1-benzyl-4-[3-(4-chlorophenyl)prop-2-ynoxy]pyrrolidin-3-amine?
The canonical SMILES for (3R,4R)-1-benzyl-4-[3-(4-chlorophenyl)prop-2-ynoxy]pyrrolidin-3-amine is N[C@@H]1CN(Cc2ccccc2)C[C@H]1OCC#Cc1ccc(Cl)cc1.
What is the InChIKey of (3R,4R)-1-benzyl-4-[3-(4-chlorophenyl)prop-2-ynoxy]pyrrolidin-3-amine?
The InChIKey is HXQMOZJNFGNRFE-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H21ClN2O/c21-18-10-8-16(9-11-18)7-4-12-24-20-15-23(14-19(20)22)13-17-5-2-1-3-6-17/h1-3,5-6,8-11,19-20H,12-15,22H2/t19-,20-/m1/s1.
What are the key properties of (3R,4R)-1-benzyl-4-[3-(4-chlorophenyl)prop-2-ynoxy]pyrrolidin-3-amine?
(3R,4R)-1-benzyl-4-[3-(4-chlorophenyl)prop-2-ynoxy]pyrrolidin-3-amine has a molecular weight of 340.85 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-benzyl-4-[3-(4-chlorophenyl)prop-2-ynoxy]pyrrolidin-3-amine is sourced from PubChem (CID 143813364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).