3-[[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]propan-1-ol

C14H22FNO2 — CID 115217257

IUPAC3-[[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]propan-1-ol
SMILESCOc1ccc(C(C)(C)CNCCCO)cc1F
InChIInChI=1S/C14H22FNO2/c1-14(2,10-16-7-4-8-17)11-5-6-13(18-3)12(15)9-11/h5-6,9,16-17H,4,7-8,10H2,1-3H3
InChIKeyYPBWCVREAIKCAU-UHFFFAOYSA-N
MW255.33 g/mol
LogP2.08
Rot. Bonds7

About 3-[[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]propan-1-ol

3-[[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]propan-1-ol (PubChem CID 115217257) has the molecular formula C14H22FNO2 and a molecular weight of 255.33 g/mol. Its IUPAC name is 3-[[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]propan-1-ol
PubChem CID115217257
Molecular FormulaC14H22FNO2
Molecular Weight255.33 g/mol
Exact Mass255.16
IUPAC Name3-[[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]propan-1-ol
SMILESCOc1ccc(C(C)(C)CNCCCO)cc1F
InChIInChI=1S/C14H22FNO2/c1-14(2,10-16-7-4-8-17)11-5-6-13(18-3)12(15)9-11/h5-6,9,16-17H,4,7-8,10H2,1-3H3
InChIKeyYPBWCVREAIKCAU-UHFFFAOYSA-N
XLogP2.08
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluoro-4-methoxyphenyl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261404
1-N-[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]butane-1,3-diamine
CID 115199716
N'-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]propane-1,3-diamine
CID 115197549
3-[(2-methyl-2-naphthalen-2-ylpropyl)amino]propan-1-ol
CID 115217334
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-fluoro-4-methoxyaniline
CID 110452442
4-[[2-(3-fluorophenyl)-2-methylpropyl]amino]butan-1-ol
CID 115217984
N'-[2-(4-methoxy-3-propan-2-ylphenyl)-2-methylpropyl]ethane-1,2-diamine
CID 115195585
4-[[2-(4-methoxy-3-methylphenyl)-2-methylpropyl]amino]butanenitrile
CID 115232114
5-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897619
N-ethyl-4-(3-fluoro-4-methoxyphenyl)-4-methylpentan-2-amine
CID 64716592
2-(4-fluoro-3-methoxyphenyl)-2-methylpropan-1-ol
CID 83686232
N'-[2-(3,4-dimethylphenyl)-2-methylpropyl]butane-1,4-diamine
CID 115201587

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]propan-1-ol?
The IUPAC name of 3-[[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]propan-1-ol (CID 115217257) is 3-[[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]propan-1-ol?
The canonical SMILES for 3-[[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]propan-1-ol is COc1ccc(C(C)(C)CNCCCO)cc1F.
What is the InChIKey of 3-[[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]propan-1-ol?
The InChIKey is YPBWCVREAIKCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO2/c1-14(2,10-16-7-4-8-17)11-5-6-13(18-3)12(15)9-11/h5-6,9,16-17H,4,7-8,10H2,1-3H3.
What are the key properties of 3-[[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]propan-1-ol?
3-[[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]propan-1-ol has a molecular weight of 255.33 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-fluoro-4-methoxyphenyl)-2-methylpropyl]amino]propan-1-ol is sourced from PubChem (CID 115217257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).