3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol

C14H22FNO2 — CID 115134121

IUPAC3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol
SMILESCOc1ccc(CN(C)C(C)(C)CCO)cc1F
InChIInChI=1S/C14H22FNO2/c1-14(2,7-8-17)16(3)10-11-5-6-13(18-4)12(15)9-11/h5-6,9,17H,7-8,10H2,1-4H3
InChIKeyBSHAPBJNWQMDIH-UHFFFAOYSA-N
MW255.33 g/mol
LogP2.43
Rot. Bonds6

About 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol

3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol (PubChem CID 115134121) has the molecular formula C14H22FNO2 and a molecular weight of 255.33 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol
PubChem CID115134121
Molecular FormulaC14H22FNO2
Molecular Weight255.33 g/mol
Exact Mass255.16
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol
SMILESCOc1ccc(CN(C)C(C)(C)CCO)cc1F
InChIInChI=1S/C14H22FNO2/c1-14(2,7-8-17)16(3)10-11-5-6-13(18-4)12(15)9-11/h5-6,9,17H,7-8,10H2,1-4H3
InChIKeyBSHAPBJNWQMDIH-UHFFFAOYSA-N
XLogP2.43
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,4-dimethylphenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115134108
3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115134117
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248
2-amino-3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propan-1-ol
CID 115120667
4-(aminomethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylaniline
CID 43275566
3-(5-ethyl-2-methoxy-N-methylanilino)-3-methylbutan-1-ol
CID 115133960
2-[(3-ethyl-4-methoxyphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115133450
2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropan-1-ol
CID 106506240
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methoxy-N-methylethanamine
CID 47014867
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanesulfonamide
CID 60681417
N'-[(3-fluoro-4-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine
CID 54992107
3-(3-bromo-4-methoxy-N-methylanilino)-3-methylbutan-1-ol
CID 115133943

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol (CID 115134121) is 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol is COc1ccc(CN(C)C(C)(C)CCO)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol?
The InChIKey is BSHAPBJNWQMDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO2/c1-14(2,7-8-17)16(3)10-11-5-6-13(18-4)12(15)9-11/h5-6,9,17H,7-8,10H2,1-4H3.
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol?
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol has a molecular weight of 255.33 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 115134121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).