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

C14H22BrNO2 — CID 111119209

IUPAC1-[(3-bromo-4-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
SMILESCOc1ccc(CNCC(O)C(C)(C)C)cc1Br
InChIInChI=1S/C14H22BrNO2/c1-14(2,3)13(17)9-16-8-10-5-6-12(18-4)11(15)7-10/h5-7,13,16-17H,8-9H2,1-4H3
InChIKeyAJZXTPXJSGWZQK-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.95
Rot. Bonds5

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

1-[(3-bromo-4-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol (PubChem CID 111119209) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
PubChem CID111119209
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
SMILESCOc1ccc(CNCC(O)C(C)(C)C)cc1Br
InChIInChI=1S/C14H22BrNO2/c1-14(2,3)13(17)9-16-8-10-5-6-12(18-4)11(15)7-10/h5-7,13,16-17H,8-9H2,1-4H3
InChIKeyAJZXTPXJSGWZQK-UHFFFAOYSA-N
XLogP2.95
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119108
1-[(5-bromo-2-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119237
1-(3-bromo-4-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261861
N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615657
1-[(2,5-dimethoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119235
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29223820
3-[(3-bromo-4-methoxyphenyl)methylamino]-N,2,2-trimethylpropanamide
CID 103824276
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline
CID 115212471
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43221071
N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine
CID 65026221
1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol
CID 103027436
N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 113429904

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol (CID 111119209) is 1-[(3-bromo-4-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol is COc1ccc(CNCC(O)C(C)(C)C)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol?
The InChIKey is AJZXTPXJSGWZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-14(2,3)13(17)9-16-8-10-5-6-12(18-4)11(15)7-10/h5-7,13,16-17H,8-9H2,1-4H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol?
1-[(3-bromo-4-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol has a molecular weight of 316.24 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 111119209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).