(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methanamine

C13H17N3O2 — CID 9115286

IUPAC(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methanamine
SMILESCOc1cc(OC)cc([C@H](N)c2nccn2C)c1
InChIInChI=1S/C13H17N3O2/c1-16-5-4-15-13(16)12(14)9-6-10(17-2)8-11(7-9)18-3/h4-8,12H,14H2,1-3H3/t12-/m0/s1
InChIKeyBCTNOSQPAZUHMI-LBPRGKRZSA-N
MW247.30 g/mol
LogP1.49
Rot. Bonds4

About (S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methanamine

(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methanamine (PubChem CID 9115286) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methanamine.

Molecular Properties

Compound Name(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methanamine
PubChem CID9115286
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methanamine
SMILESCOc1cc(OC)cc([C@H](N)c2nccn2C)c1
InChIInChI=1S/C13H17N3O2/c1-16-5-4-15-13(16)12(14)9-6-10(17-2)8-11(7-9)18-3/h4-8,12H,14H2,1-3H3/t12-/m0/s1
InChIKeyBCTNOSQPAZUHMI-LBPRGKRZSA-N
XLogP1.49
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-dimethoxyphenyl)-(1-methylimidazol-2-yl)methanamine;hydrochloride
CID 52983573
(6-methoxypyrimidin-4-yl)-(1-methylimidazol-2-yl)methanamine
CID 102950782
4-amino-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]pentanamide
CID 120564382
(R)-(4-bromophenyl)-(1-methylimidazol-2-yl)methanamine
CID 42220181
(2-methoxy-4-methylphenyl)-(1-methylimidazol-2-yl)methanamine
CID 106791541
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-methylsulfanylacetamide
CID 51273517
N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 97009077
tert-butyl N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamate
CID 95318789
2-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 18103829
2-(4-bromophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 55457678
(3-chloro-4-methylphenyl)-(1-methylimidazol-2-yl)methanamine
CID 63195529
N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5-dimethylthiophene-2-carboxamide
CID 86912462

Frequently Asked Questions

What is the IUPAC name of (S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methanamine?
The IUPAC name of (S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methanamine (CID 9115286) is (S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methanamine.
What is the SMILES notation for (S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methanamine?
The canonical SMILES for (S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methanamine is COc1cc(OC)cc([C@H](N)c2nccn2C)c1.
What is the InChIKey of (S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methanamine?
The InChIKey is BCTNOSQPAZUHMI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16-5-4-15-13(16)12(14)9-6-10(17-2)8-11(7-9)18-3/h4-8,12H,14H2,1-3H3/t12-/m0/s1.
What are the key properties of (S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methanamine?
(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methanamine has a molecular weight of 247.30 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methanamine is sourced from PubChem (CID 9115286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).