3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol

C16H26BrNO3 — CID 104628235

IUPAC3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
SMILESCOc1cc(CNC(CCO)C(C)(C)C)cc(Br)c1OC
InChIInChI=1S/C16H26BrNO3/c1-16(2,3)14(6-7-19)18-10-11-8-12(17)15(21-5)13(9-11)20-4/h8-9,14,18-19H,6-7,10H2,1-5H3
InChIKeyZTLQWQSUCNMCHX-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.35
Rot. Bonds7

About 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol

3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol (PubChem CID 104628235) has the molecular formula C16H26BrNO3 and a molecular weight of 360.29 g/mol. Its IUPAC name is 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
PubChem CID104628235
Molecular FormulaC16H26BrNO3
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC Name3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
SMILESCOc1cc(CNC(CCO)C(C)(C)C)cc(Br)c1OC
InChIInChI=1S/C16H26BrNO3/c1-16(2,3)14(6-7-19)18-10-11-8-12(17)15(21-5)13(9-11)20-4/h8-9,14,18-19H,6-7,10H2,1-5H3
InChIKeyZTLQWQSUCNMCHX-UHFFFAOYSA-N
XLogP3.35
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 106349099
(2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 40726282
3-[(5-bromo-2-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949899
(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylpentan-2-amine
CID 61463534
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 103901641
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271022
3-[(3-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 113357124
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine
CID 43220769
2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-N,N-dimethylpropanamide
CID 43622919
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64569253
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbut-3-yn-2-amine
CID 63997065

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol?
The IUPAC name of 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol (CID 104628235) is 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol?
The canonical SMILES for 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol is COc1cc(CNC(CCO)C(C)(C)C)cc(Br)c1OC.
What is the InChIKey of 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol?
The InChIKey is ZTLQWQSUCNMCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO3/c1-16(2,3)14(6-7-19)18-10-11-8-12(17)15(21-5)13(9-11)20-4/h8-9,14,18-19H,6-7,10H2,1-5H3.
What are the key properties of 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol?
3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol has a molecular weight of 360.29 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 104628235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).