N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine

C16H26N2O — CID 28657976

IUPACN-[(1R)-1-(3-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESCOc1cccc([C@@H](C)NCCCN2CCCC2)c1
InChIInChI=1S/C16H26N2O/c1-14(15-7-5-8-16(13-15)19-2)17-9-6-12-18-10-3-4-11-18/h5,7-8,13-14,17H,3-4,6,9-12H2,1-2H3/t14-/m1/s1
InChIKeyCBCBYTPCKOPDBS-CQSZACIVSA-N
MW262.40 g/mol
LogP2.83
Rot. Bonds7

About N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine

N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 28657976) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
PubChem CID28657976
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC NameN-[(1R)-1-(3-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESCOc1cccc([C@@H](C)NCCCN2CCCC2)c1
InChIInChI=1S/C16H26N2O/c1-14(15-7-5-8-16(13-15)19-2)17-9-6-12-18-10-3-4-11-18/h5,7-8,13-14,17H,3-4,6,9-12H2,1-2H3/t14-/m1/s1
InChIKeyCBCBYTPCKOPDBS-CQSZACIVSA-N
XLogP2.83
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine (CID 28657976) is N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine is COc1cccc([C@@H](C)NCCCN2CCCC2)c1.
What is the InChIKey of N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is CBCBYTPCKOPDBS-CQSZACIVSA-N. The full InChI is InChI=1S/C16H26N2O/c1-14(15-7-5-8-16(13-15)19-2)17-9-6-12-18-10-3-4-11-18/h5,7-8,13-14,17H,3-4,6,9-12H2,1-2H3/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine?
N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 262.40 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 28657976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).