2-[(3-bromo-4-methoxyphenyl)methylamino]-2-cyclopropylpropan-1-ol

C14H20BrNO2 — CID 111977072

IUPAC2-[(3-bromo-4-methoxyphenyl)methylamino]-2-cyclopropylpropan-1-ol
SMILESCOc1ccc(CNC(C)(CO)C2CC2)cc1Br
InChIInChI=1S/C14H20BrNO2/c1-14(9-17,11-4-5-11)16-8-10-3-6-13(18-2)12(15)7-10/h3,6-7,11,16-17H,4-5,8-9H2,1-2H3
InChIKeyVPAACCMHLUGFMW-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.71
Rot. Bonds6

About 2-[(3-bromo-4-methoxyphenyl)methylamino]-2-cyclopropylpropan-1-ol

2-[(3-bromo-4-methoxyphenyl)methylamino]-2-cyclopropylpropan-1-ol (PubChem CID 111977072) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methylamino]-2-cyclopropylpropan-1-ol.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methylamino]-2-cyclopropylpropan-1-ol
PubChem CID111977072
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methylamino]-2-cyclopropylpropan-1-ol
SMILESCOc1ccc(CNC(C)(CO)C2CC2)cc1Br
InChIInChI=1S/C14H20BrNO2/c1-14(9-17,11-4-5-11)16-8-10-3-6-13(18-2)12(15)7-10/h3,6-7,11,16-17H,4-5,8-9H2,1-2H3
InChIKeyVPAACCMHLUGFMW-UHFFFAOYSA-N
XLogP2.71
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 111469026
2-[(3-bromo-4-methoxyphenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788704
2-[2-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol
CID 115133534
N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylcyclopropan-1-amine
CID 62397707
2-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylcyclohexan-1-amine
CID 63401667
2-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64929394
N-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexan-1-amine
CID 64743158
2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]ethanol
CID 63063539
2-cyclopropyl-2-(furan-3-ylmethylamino)propan-1-ol
CID 115685163
1-[(3-bromo-4-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119209
1-(3-bromo-4-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261861
2-cyclopropyl-2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]propan-1-ol
CID 111977137

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylamino]-2-cyclopropylpropan-1-ol?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylamino]-2-cyclopropylpropan-1-ol (CID 111977072) is 2-[(3-bromo-4-methoxyphenyl)methylamino]-2-cyclopropylpropan-1-ol.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methylamino]-2-cyclopropylpropan-1-ol?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methylamino]-2-cyclopropylpropan-1-ol is COc1ccc(CNC(C)(CO)C2CC2)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methylamino]-2-cyclopropylpropan-1-ol?
The InChIKey is VPAACCMHLUGFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-14(9-17,11-4-5-11)16-8-10-3-6-13(18-2)12(15)7-10/h3,6-7,11,16-17H,4-5,8-9H2,1-2H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methylamino]-2-cyclopropylpropan-1-ol?
2-[(3-bromo-4-methoxyphenyl)methylamino]-2-cyclopropylpropan-1-ol has a molecular weight of 314.22 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methylamino]-2-cyclopropylpropan-1-ol is sourced from PubChem (CID 111977072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).