(3S)-3-[2-(2-chlorophenyl)ethyl]-3-methyl-1,2-dihydropyrrol-5-amine

C13H17ClN2 — CID 141253129

IUPAC(3S)-3-[2-(2-chlorophenyl)ethyl]-3-methyl-1,2-dihydropyrrol-5-amine
SMILESC[C@]1(CCc2ccccc2Cl)C=C(N)NC1
InChIInChI=1S/C13H17ClN2/c1-13(8-12(15)16-9-13)7-6-10-4-2-3-5-11(10)14/h2-5,8,16H,6-7,9,15H2,1H3/t13-/m0/s1
InChIKeyHBMSZARZWBJGDJ-ZDUSSCGKSA-N
MW236.75 g/mol
LogP2.68
Rot. Bonds3

About (3S)-3-[2-(2-chlorophenyl)ethyl]-3-methyl-1,2-dihydropyrrol-5-amine

(3S)-3-[2-(2-chlorophenyl)ethyl]-3-methyl-1,2-dihydropyrrol-5-amine (PubChem CID 141253129) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is (3S)-3-[2-(2-chlorophenyl)ethyl]-3-methyl-1,2-dihydropyrrol-5-amine.

Molecular Properties

Compound Name(3S)-3-[2-(2-chlorophenyl)ethyl]-3-methyl-1,2-dihydropyrrol-5-amine
PubChem CID141253129
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name(3S)-3-[2-(2-chlorophenyl)ethyl]-3-methyl-1,2-dihydropyrrol-5-amine
SMILESC[C@]1(CCc2ccccc2Cl)C=C(N)NC1
InChIInChI=1S/C13H17ClN2/c1-13(8-12(15)16-9-13)7-6-10-4-2-3-5-11(10)14/h2-5,8,16H,6-7,9,15H2,1H3/t13-/m0/s1
InChIKeyHBMSZARZWBJGDJ-ZDUSSCGKSA-N
XLogP2.68
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(2-chlorophenyl)ethanol;ethane
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1-[(2-chlorophenyl)methyl]cyclopropan-1-amine
CID 23106132
azane;1-butyl-2-chlorobenzene
CID 19011342
N-[(2-chlorophenyl)methyl]-N,5,5-trimethyl-4,6-dihydro-1H-pyrimidin-2-amine
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1-chloro-2-(2-phenylethyl)benzene
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2-(2-chlorophenyl)-N-[2-(2-chlorophenyl)ethyl]ethanamine
CID 70453735

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2-chlorophenyl)ethyl]-3-methyl-1,2-dihydropyrrol-5-amine?
The IUPAC name of (3S)-3-[2-(2-chlorophenyl)ethyl]-3-methyl-1,2-dihydropyrrol-5-amine (CID 141253129) is (3S)-3-[2-(2-chlorophenyl)ethyl]-3-methyl-1,2-dihydropyrrol-5-amine.
What is the SMILES notation for (3S)-3-[2-(2-chlorophenyl)ethyl]-3-methyl-1,2-dihydropyrrol-5-amine?
The canonical SMILES for (3S)-3-[2-(2-chlorophenyl)ethyl]-3-methyl-1,2-dihydropyrrol-5-amine is C[C@]1(CCc2ccccc2Cl)C=C(N)NC1.
What is the InChIKey of (3S)-3-[2-(2-chlorophenyl)ethyl]-3-methyl-1,2-dihydropyrrol-5-amine?
The InChIKey is HBMSZARZWBJGDJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-13(8-12(15)16-9-13)7-6-10-4-2-3-5-11(10)14/h2-5,8,16H,6-7,9,15H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-[2-(2-chlorophenyl)ethyl]-3-methyl-1,2-dihydropyrrol-5-amine?
(3S)-3-[2-(2-chlorophenyl)ethyl]-3-methyl-1,2-dihydropyrrol-5-amine has a molecular weight of 236.75 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(2-chlorophenyl)ethyl]-3-methyl-1,2-dihydropyrrol-5-amine is sourced from PubChem (CID 141253129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).