(1S)-1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine

C16H26N2O2 — CID 78936711

IUPAC(1S)-1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine
SMILESCOc1cc([C@H](C)N)ccc1OCCCN1CCCC1
InChIInChI=1S/C16H26N2O2/c1-13(17)14-6-7-15(16(12-14)19-2)20-11-5-10-18-8-3-4-9-18/h6-7,12-13H,3-5,8-11,17H2,1-2H3/t13-/m0/s1
InChIKeySWLIOQDBCBIWHO-ZDUSSCGKSA-N
MW278.40 g/mol
LogP2.58
Rot. Bonds7

About (1S)-1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine

(1S)-1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine (PubChem CID 78936711) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (1S)-1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine
PubChem CID78936711
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name(1S)-1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine
SMILESCOc1cc([C@H](C)N)ccc1OCCCN1CCCC1
InChIInChI=1S/C16H26N2O2/c1-13(17)14-6-7-15(16(12-14)19-2)20-11-5-10-18-8-3-4-9-18/h6-7,12-13H,3-5,8-11,17H2,1-2H3/t13-/m0/s1
InChIKeySWLIOQDBCBIWHO-ZDUSSCGKSA-N
XLogP2.58
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-N-methylethanamine
CID 61493746
1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]propan-2-amine
CID 61494131
1-[3-(4-bromo-2-methoxyphenoxy)propyl]piperidine
CID 169337129
(1R)-1-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
CID 78938265
(1R)-1-(3-methoxy-4-pent-4-ynoxyphenyl)ethanamine
CID 113374141
1-(3-methoxy-4-nonoxyphenyl)ethanamine
CID 43129036
(1R)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]ethanamine
CID 80699992
5-[4-(1-aminoethyl)-2-methoxyphenoxy]pentanenitrile
CID 54966259
(1R)-1-[3-methoxy-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]ethanamine
CID 102999803
1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethanamine
CID 16788840
(1R)-1-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 103939561
(1S)-1-[4-methyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine
CID 63650259

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine (CID 78936711) is (1S)-1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine is COc1cc([C@H](C)N)ccc1OCCCN1CCCC1.
What is the InChIKey of (1S)-1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine?
The InChIKey is SWLIOQDBCBIWHO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-13(17)14-6-7-15(16(12-14)19-2)20-11-5-10-18-8-3-4-9-18/h6-7,12-13H,3-5,8-11,17H2,1-2H3/t13-/m0/s1.
What are the key properties of (1S)-1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine?
(1S)-1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine has a molecular weight of 278.40 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine is sourced from PubChem (CID 78936711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).