(1S)-N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-methoxyphenyl)ethanamine

C16H21N3O — CID 81370569

IUPAC(1S)-N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc([C@H](C)NCc2cncn2C2CC2)cc1
InChIInChI=1S/C16H21N3O/c1-12(13-3-7-16(20-2)8-4-13)18-10-15-9-17-11-19(15)14-5-6-14/h3-4,7-9,11-12,14,18H,5-6,10H2,1-2H3/t12-/m0/s1
InChIKeyUPYIYZYFFLQODL-LBPRGKRZSA-N
MW271.36 g/mol
LogP3.08
Rot. Bonds6

About (1S)-N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-methoxyphenyl)ethanamine

(1S)-N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-methoxyphenyl)ethanamine (PubChem CID 81370569) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is (1S)-N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-methoxyphenyl)ethanamine
PubChem CID81370569
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name(1S)-N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc([C@H](C)NCc2cncn2C2CC2)cc1
InChIInChI=1S/C16H21N3O/c1-12(13-3-7-16(20-2)8-4-13)18-10-15-9-17-11-19(15)14-5-6-14/h3-4,7-9,11-12,14,18H,5-6,10H2,1-2H3/t12-/m0/s1
InChIKeyUPYIYZYFFLQODL-LBPRGKRZSA-N
XLogP3.08
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-methoxyphenyl)ethanamine?
The IUPAC name of (1S)-N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-methoxyphenyl)ethanamine (CID 81370569) is (1S)-N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-methoxyphenyl)ethanamine?
The canonical SMILES for (1S)-N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-methoxyphenyl)ethanamine is COc1ccc([C@H](C)NCc2cncn2C2CC2)cc1.
What is the InChIKey of (1S)-N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-methoxyphenyl)ethanamine?
The InChIKey is UPYIYZYFFLQODL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12(13-3-7-16(20-2)8-4-13)18-10-15-9-17-11-19(15)14-5-6-14/h3-4,7-9,11-12,14,18H,5-6,10H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-methoxyphenyl)ethanamine?
(1S)-N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-methoxyphenyl)ethanamine has a molecular weight of 271.36 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3-cyclopropylimidazol-4-yl)methyl]-1-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 81370569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).