N-(2-chloro-1-phenylethyl)-3-pyrrolidin-1-ylpropan-1-amine

C15H23ClN2 — CID 65026030

IUPACN-(2-chloro-1-phenylethyl)-3-pyrrolidin-1-ylpropan-1-amine
SMILESClCC(NCCCN1CCCC1)c1ccccc1
InChIInChI=1S/C15H23ClN2/c16-13-15(14-7-2-1-3-8-14)17-9-6-12-18-10-4-5-11-18/h1-3,7-8,15,17H,4-6,9-13H2
InChIKeyYXKNBTXHGWMLFN-UHFFFAOYSA-N
MW266.82 g/mol
LogP3.04
Rot. Bonds7

About N-(2-chloro-1-phenylethyl)-3-pyrrolidin-1-ylpropan-1-amine

N-(2-chloro-1-phenylethyl)-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 65026030) has the molecular formula C15H23ClN2 and a molecular weight of 266.82 g/mol. Its IUPAC name is N-(2-chloro-1-phenylethyl)-3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-(2-chloro-1-phenylethyl)-3-pyrrolidin-1-ylpropan-1-amine
PubChem CID65026030
Molecular FormulaC15H23ClN2
Molecular Weight266.82 g/mol
Exact Mass266.15
IUPAC NameN-(2-chloro-1-phenylethyl)-3-pyrrolidin-1-ylpropan-1-amine
SMILESClCC(NCCCN1CCCC1)c1ccccc1
InChIInChI=1S/C15H23ClN2/c16-13-15(14-7-2-1-3-8-14)17-9-6-12-18-10-4-5-11-18/h1-3,7-8,15,17H,4-6,9-13H2
InChIKeyYXKNBTXHGWMLFN-UHFFFAOYSA-N
XLogP3.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.82
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine
CID 43203842
N-(2-methoxy-1-phenylethyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 103913589
1-phenyl-N-(3-piperidin-1-ylpropyl)butan-1-amine
CID 43098185
3-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanenitrile
CID 62778213
3-methyl-N-(3-morpholin-4-ylpropyl)-1-phenylbutan-1-amine
CID 43204989
N-[3-(4-methylpiperidin-1-yl)propyl]-1-phenylbutan-1-amine
CID 43104102
N-[(1R)-1-phenyl-2-piperidin-1-ylethyl]propan-1-amine
CID 58330527
(1R,2S)-1-phenyl-2-(3-piperidin-1-ylpropylamino)hexan-1-ol
CID 24834662
(1R,2R)-5-methyl-1-phenyl-2-(3-piperidin-1-ylpropylamino)hexan-1-ol
CID 24834651
(1S,2S)-4-methyl-1-phenyl-2-(3-piperidin-1-ylpropylamino)pentan-1-ol;dihydrochloride
CID 24834649
N-[(1S)-1-(2-chlorophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657896
N-(2-morpholin-4-ylethyl)-1-phenyl-2-piperidin-1-ylethanamine
CID 51000971

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-1-phenylethyl)-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-(2-chloro-1-phenylethyl)-3-pyrrolidin-1-ylpropan-1-amine (CID 65026030) is N-(2-chloro-1-phenylethyl)-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-(2-chloro-1-phenylethyl)-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-(2-chloro-1-phenylethyl)-3-pyrrolidin-1-ylpropan-1-amine is ClCC(NCCCN1CCCC1)c1ccccc1.
What is the InChIKey of N-(2-chloro-1-phenylethyl)-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is YXKNBTXHGWMLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2/c16-13-15(14-7-2-1-3-8-14)17-9-6-12-18-10-4-5-11-18/h1-3,7-8,15,17H,4-6,9-13H2.
What are the key properties of N-(2-chloro-1-phenylethyl)-3-pyrrolidin-1-ylpropan-1-amine?
N-(2-chloro-1-phenylethyl)-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 266.82 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-1-phenylethyl)-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 65026030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).