3-[(1-aminocyclopropyl)methyl]-2-chloro-4,5-dimethoxyphenol

C12H16ClNO3 — CID 117397604

IUPAC3-[(1-aminocyclopropyl)methyl]-2-chloro-4,5-dimethoxyphenol
SMILESCOc1cc(O)c(Cl)c(CC2(N)CC2)c1OC
InChIInChI=1S/C12H16ClNO3/c1-16-9-5-8(15)10(13)7(11(9)17-2)6-12(14)3-4-12/h5,15H,3-4,6,14H2,1-2H3
InChIKeyAIDUKBRIGHCMOL-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.10
Rot. Bonds4

About 3-[(1-aminocyclopropyl)methyl]-2-chloro-4,5-dimethoxyphenol

3-[(1-aminocyclopropyl)methyl]-2-chloro-4,5-dimethoxyphenol (PubChem CID 117397604) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-[(1-aminocyclopropyl)methyl]-2-chloro-4,5-dimethoxyphenol.

Molecular Properties

Compound Name3-[(1-aminocyclopropyl)methyl]-2-chloro-4,5-dimethoxyphenol
PubChem CID117397604
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name3-[(1-aminocyclopropyl)methyl]-2-chloro-4,5-dimethoxyphenol
SMILESCOc1cc(O)c(Cl)c(CC2(N)CC2)c1OC
InChIInChI=1S/C12H16ClNO3/c1-16-9-5-8(15)10(13)7(11(9)17-2)6-12(14)3-4-12/h5,15H,3-4,6,14H2,1-2H3
InChIKeyAIDUKBRIGHCMOL-UHFFFAOYSA-N
XLogP2.10
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-3-(1-hydroxycyclopropyl)-4,5-dimethoxyphenol
CID 117363638
1-[(5-chloro-2,3-dimethoxyphenyl)methyl]cyclopropan-1-amine
CID 117356301
3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117406006
2,4-dichloro-3,5-dimethoxyphenol
CID 154103285
1-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclopropan-1-amine
CID 66783478
3-chloro-2-(1-hydroxycyclopropyl)-4,5-dimethoxyphenol
CID 117363639
4-[(1-aminocyclopropyl)methyl]-3-methoxy-5-methylphenol
CID 117296210
1-[(6-bromo-2-fluoro-3,4-dimethoxyphenyl)methyl]cyclopropan-1-amine
CID 117489103
1-[(2,4,6-trimethoxyphenyl)methyl]cyclopropan-1-amine
CID 117346889
1-[(3-chloro-4-methoxy-2,5,6-trimethylphenyl)methyl]cyclopropan-1-amine
CID 117116102
2-[(1-aminocyclopropyl)methyl]-3,4-difluoro-6-methoxyphenol
CID 117329978
3-(2-amino-1-hydroxyethyl)-2-chloro-4,5-dimethoxyphenol
CID 117372422

Frequently Asked Questions

What is the IUPAC name of 3-[(1-aminocyclopropyl)methyl]-2-chloro-4,5-dimethoxyphenol?
The IUPAC name of 3-[(1-aminocyclopropyl)methyl]-2-chloro-4,5-dimethoxyphenol (CID 117397604) is 3-[(1-aminocyclopropyl)methyl]-2-chloro-4,5-dimethoxyphenol.
What is the SMILES notation for 3-[(1-aminocyclopropyl)methyl]-2-chloro-4,5-dimethoxyphenol?
The canonical SMILES for 3-[(1-aminocyclopropyl)methyl]-2-chloro-4,5-dimethoxyphenol is COc1cc(O)c(Cl)c(CC2(N)CC2)c1OC.
What is the InChIKey of 3-[(1-aminocyclopropyl)methyl]-2-chloro-4,5-dimethoxyphenol?
The InChIKey is AIDUKBRIGHCMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-16-9-5-8(15)10(13)7(11(9)17-2)6-12(14)3-4-12/h5,15H,3-4,6,14H2,1-2H3.
What are the key properties of 3-[(1-aminocyclopropyl)methyl]-2-chloro-4,5-dimethoxyphenol?
3-[(1-aminocyclopropyl)methyl]-2-chloro-4,5-dimethoxyphenol has a molecular weight of 257.72 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-aminocyclopropyl)methyl]-2-chloro-4,5-dimethoxyphenol is sourced from PubChem (CID 117397604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).