N-(3-chloro-4-propoxyphenyl)-1-methylpyrrolidin-3-amine

C14H21ClN2O — CID 62975993

IUPACN-(3-chloro-4-propoxyphenyl)-1-methylpyrrolidin-3-amine
SMILESCCCOc1ccc(NC2CCN(C)C2)cc1Cl
InChIInChI=1S/C14H21ClN2O/c1-3-8-18-14-5-4-11(9-13(14)15)16-12-6-7-17(2)10-12/h4-5,9,12,16H,3,6-8,10H2,1-2H3
InChIKeyFDKYJDJEJOGKEZ-UHFFFAOYSA-N
MW268.79 g/mol
LogP3.24
Rot. Bonds5

About N-(3-chloro-4-propoxyphenyl)-1-methylpyrrolidin-3-amine

N-(3-chloro-4-propoxyphenyl)-1-methylpyrrolidin-3-amine (PubChem CID 62975993) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is N-(3-chloro-4-propoxyphenyl)-1-methylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-(3-chloro-4-propoxyphenyl)-1-methylpyrrolidin-3-amine
PubChem CID62975993
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC NameN-(3-chloro-4-propoxyphenyl)-1-methylpyrrolidin-3-amine
SMILESCCCOc1ccc(NC2CCN(C)C2)cc1Cl
InChIInChI=1S/C14H21ClN2O/c1-3-8-18-14-5-4-11(9-13(14)15)16-12-6-7-17(2)10-12/h4-5,9,12,16H,3,6-8,10H2,1-2H3
InChIKeyFDKYJDJEJOGKEZ-UHFFFAOYSA-N
XLogP3.24
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-propoxyphenyl)-1-methylpyrrolidin-3-amine?
The IUPAC name of N-(3-chloro-4-propoxyphenyl)-1-methylpyrrolidin-3-amine (CID 62975993) is N-(3-chloro-4-propoxyphenyl)-1-methylpyrrolidin-3-amine.
What is the SMILES notation for N-(3-chloro-4-propoxyphenyl)-1-methylpyrrolidin-3-amine?
The canonical SMILES for N-(3-chloro-4-propoxyphenyl)-1-methylpyrrolidin-3-amine is CCCOc1ccc(NC2CCN(C)C2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-propoxyphenyl)-1-methylpyrrolidin-3-amine?
The InChIKey is FDKYJDJEJOGKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-3-8-18-14-5-4-11(9-13(14)15)16-12-6-7-17(2)10-12/h4-5,9,12,16H,3,6-8,10H2,1-2H3.
What are the key properties of N-(3-chloro-4-propoxyphenyl)-1-methylpyrrolidin-3-amine?
N-(3-chloro-4-propoxyphenyl)-1-methylpyrrolidin-3-amine has a molecular weight of 268.79 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-propoxyphenyl)-1-methylpyrrolidin-3-amine is sourced from PubChem (CID 62975993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).