(1S)-1-(4-methoxyphenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine

C14H18N2O — CID 81370646

IUPAC(1S)-1-(4-methoxyphenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
SMILESCOc1ccc([C@H](C)NCc2cc[nH]c2)cc1
InChIInChI=1S/C14H18N2O/c1-11(16-10-12-7-8-15-9-12)13-3-5-14(17-2)6-4-13/h3-9,11,15-16H,10H2,1-2H3/t11-/m0/s1
InChIKeyCGUOWCZBYIJZNJ-NSHDSACASA-N
MW230.31 g/mol
LogP2.87
Rot. Bonds5

About (1S)-1-(4-methoxyphenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine

(1S)-1-(4-methoxyphenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine (PubChem CID 81370646) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (1S)-1-(4-methoxyphenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-methoxyphenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
PubChem CID81370646
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(1S)-1-(4-methoxyphenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
SMILESCOc1ccc([C@H](C)NCc2cc[nH]c2)cc1
InChIInChI=1S/C14H18N2O/c1-11(16-10-12-7-8-15-9-12)13-3-5-14(17-2)6-4-13/h3-9,11,15-16H,10H2,1-2H3/t11-/m0/s1
InChIKeyCGUOWCZBYIJZNJ-NSHDSACASA-N
XLogP2.87
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(3-methoxyphenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 81376430
1-(4-bromophenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 66408975
(1S)-1-pyridin-4-yl-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 81405590
(1R)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 28738276
1-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 43178104
N-[(3,5-dichlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 62050092
N-(1H-indol-6-ylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 102911336
(1R)-1-(4-methoxyphenyl)-N-(thiophen-3-ylmethyl)ethanamine
CID 81371445
(1R)-N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 81371436
(1S)-N-[(3,4-dibromophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 104865436
N-[(3,4-dibromophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 115693136
(1R)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 28623582

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-methoxyphenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine?
The IUPAC name of (1S)-1-(4-methoxyphenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine (CID 81370646) is (1S)-1-(4-methoxyphenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine.
What is the SMILES notation for (1S)-1-(4-methoxyphenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine?
The canonical SMILES for (1S)-1-(4-methoxyphenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine is COc1ccc([C@H](C)NCc2cc[nH]c2)cc1.
What is the InChIKey of (1S)-1-(4-methoxyphenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine?
The InChIKey is CGUOWCZBYIJZNJ-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O/c1-11(16-10-12-7-8-15-9-12)13-3-5-14(17-2)6-4-13/h3-9,11,15-16H,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(4-methoxyphenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine?
(1S)-1-(4-methoxyphenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine has a molecular weight of 230.31 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-methoxyphenyl)-N-(1H-pyrrol-3-ylmethyl)ethanamine is sourced from PubChem (CID 81370646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).