1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-amine

C12H16BrNOS — CID 117486894

IUPAC1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-amine
SMILESCOc1c(Br)cc(CC2(N)CC2)cc1SC
InChIInChI=1S/C12H16BrNOS/c1-15-11-9(13)5-8(6-10(11)16-2)7-12(14)3-4-12/h5-6H,3-4,7,14H2,1-2H3
InChIKeySNLFEGFPAWPXQU-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.21
Rot. Bonds4

About 1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-amine

1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-amine (PubChem CID 117486894) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-amine
PubChem CID117486894
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-amine
SMILESCOc1c(Br)cc(CC2(N)CC2)cc1SC
InChIInChI=1S/C12H16BrNOS/c1-15-11-9(13)5-8(6-10(11)16-2)7-12(14)3-4-12/h5-6H,3-4,7,14H2,1-2H3
InChIKeySNLFEGFPAWPXQU-UHFFFAOYSA-N
XLogP3.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-ol
CID 117488242
1-[(3-bromo-5-fluoro-4-methoxyphenyl)methyl]cyclopropan-1-amine
CID 117437506
3-(3-bromo-4-methoxy-5-methylsulfanylphenyl)propan-1-ol
CID 117470282
1-[(5-bromo-3-fluoro-2,4-dimethoxyphenyl)methyl]cyclopropan-1-amine
CID 117489110
1-[(5-bromo-2,4-dimethoxy-3-methylphenyl)methyl]cyclopropan-1-amine
CID 117483351
1-[[3-chloro-4,5-bis(methylsulfanyl)phenyl]methyl]cyclopropan-1-amine
CID 117437299
1-[(2,3-dimethoxy-4-methylsulfanylphenyl)methyl]cyclopropan-1-amine
CID 117386726
1-[(6-bromo-2-fluoro-3,4-dimethoxyphenyl)methyl]cyclopropan-1-amine
CID 117489103
1-bromo-2-methoxy-3-methylsulfanyl-5-(trifluoromethyl)benzene
CID 164895108
1-[(7-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-amine
CID 117499282
1-[(3-bromo-4-methylphenyl)methyl]cyclopropan-1-amine
CID 117352424
5-[(1-aminocyclopropyl)methyl]-2,3-dimethoxybenzaldehyde
CID 117342405

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-amine?
The IUPAC name of 1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-amine (CID 117486894) is 1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-amine?
The canonical SMILES for 1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-amine is COc1c(Br)cc(CC2(N)CC2)cc1SC.
What is the InChIKey of 1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-amine?
The InChIKey is SNLFEGFPAWPXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-15-11-9(13)5-8(6-10(11)16-2)7-12(14)3-4-12/h5-6H,3-4,7,14H2,1-2H3.
What are the key properties of 1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-amine?
1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-amine has a molecular weight of 302.24 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxy-5-methylsulfanylphenyl)methyl]cyclopropan-1-amine is sourced from PubChem (CID 117486894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).