4-[(S)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride

C12H18ClNO3 — CID 171221960

IUPAC4-[(S)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1cc(O)cc(OC)c1[C@@H](N)C1CC1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-15-9-5-8(14)6-10(16-2)11(9)12(13)7-3-4-7;/h5-7,12,14H,3-4,13H2,1-2H3;1H/t12-;/m0./s1
InChIKeyQOBXHNGBVLGNSU-YDALLXLXSA-N
MW259.73 g/mol
LogP2.24
Rot. Bonds4

About 4-[(S)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride

4-[(S)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride (PubChem CID 171221960) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 4-[(S)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(S)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride
PubChem CID171221960
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name4-[(S)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride
SMILESCOc1cc(O)cc(OC)c1[C@@H](N)C1CC1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-15-9-5-8(14)6-10(16-2)11(9)12(13)7-3-4-7;/h5-7,12,14H,3-4,13H2,1-2H3;1H/t12-;/m0./s1
InChIKeyQOBXHNGBVLGNSU-YDALLXLXSA-N
XLogP2.24
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(R)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride
CID 171202408
4-[(R)-amino(cyclobutyl)methyl]-3,5-dimethoxyphenol;hydrochloride
CID 171202406
(S)-cyclopropyl-(2,6-dimethoxyphenyl)methanamine;hydrochloride
CID 171220722
2-[(R)-amino(cyclohexyl)methyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207108
(R)-cyclopropyl-(2,6-dimethoxyphenyl)methanamine
CID 171201185
4-[(1S)-1-aminoethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171221934
2-[(R)-amino(piperidin-4-yl)methyl]-3,5-dimethoxyphenol
CID 171314427
4-[(R)-amino(cyclopentyl)methyl]-3-methoxyphenol;hydrochloride
CID 171200758
oxan-4-yl-(2,4,6-trimethoxyphenyl)methanamine
CID 62905832
4-[(S)-amino(cyclohexyl)methyl]-3-methoxyphenol;hydrochloride
CID 171220298
2-[(1R,2S)-1-amino-2-cyclopropyl-2-hydroxyethyl]-3,5-dimethoxyphenol;hydrochloride
CID 171263091
(S)-cyclopropyl-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171234289

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride?
The IUPAC name of 4-[(S)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride (CID 171221960) is 4-[(S)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(S)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride?
The canonical SMILES for 4-[(S)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride is COc1cc(O)cc(OC)c1[C@@H](N)C1CC1.Cl.
What is the InChIKey of 4-[(S)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride?
The InChIKey is QOBXHNGBVLGNSU-YDALLXLXSA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c1-15-9-5-8(14)6-10(16-2)11(9)12(13)7-3-4-7;/h5-7,12,14H,3-4,13H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of 4-[(S)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride?
4-[(S)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride has a molecular weight of 259.73 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride is sourced from PubChem (CID 171221960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).