2-(3-chloro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine

C14H21ClN2O — CID 115208973

IUPAC2-(3-chloro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine
SMILESCOc1ccc(CCNCC2CCNC2)cc1Cl
InChIInChI=1S/C14H21ClN2O/c1-18-14-3-2-11(8-13(14)15)4-6-16-9-12-5-7-17-10-12/h2-3,8,12,16-17H,4-7,9-10H2,1H3
InChIKeyHOFUBEIAUDSGAI-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.09
Rot. Bonds6

About 2-(3-chloro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine

2-(3-chloro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine (PubChem CID 115208973) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine
PubChem CID115208973
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name2-(3-chloro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine
SMILESCOc1ccc(CCNCC2CCNC2)cc1Cl
InChIInChI=1S/C14H21ClN2O/c1-18-14-3-2-11(8-13(14)15)4-6-16-9-12-5-7-17-10-12/h2-3,8,12,16-17H,4-7,9-10H2,1H3
InChIKeyHOFUBEIAUDSGAI-UHFFFAOYSA-N
XLogP2.09
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluoro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine
CID 115208972
2-(3,4-dimethoxyphenyl)-N-(piperidin-3-ylmethyl)ethanamine
CID 79016620
2-(3,4-dimethylphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine
CID 115208960
N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 115208775
3-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)benzamide
CID 115271818
2-[4-(2-methylpropyl)phenyl]-N-(pyrrolidin-3-ylmethyl)ethanamine
CID 115208978
N-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine
CID 115207813
N-[(4-methoxy-3-methylphenyl)methyl]-1-piperidin-3-ylmethanamine
CID 115209615
2-(2-methyl-3H-benzimidazol-5-yl)-N-(pyrrolidin-3-ylmethyl)ethanamine
CID 115209022
N-[(4-methoxy-3-methylphenyl)methyl]-1-piperidin-4-ylmethanamine
CID 115209928
2-(3,4-dimethoxyphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43191422
2-(3-fluoro-4-methoxyphenyl)-N-(morpholin-2-ylmethyl)ethanamine
CID 115237709

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine (CID 115208973) is 2-(3-chloro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine is COc1ccc(CCNCC2CCNC2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine?
The InChIKey is HOFUBEIAUDSGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-18-14-3-2-11(8-13(14)15)4-6-16-9-12-5-7-17-10-12/h2-3,8,12,16-17H,4-7,9-10H2,1H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine?
2-(3-chloro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine has a molecular weight of 268.79 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine is sourced from PubChem (CID 115208973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).