3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-4,4-dimethylpentan-1-ol

C16H27NO3 — CID 104628168

IUPAC3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-4,4-dimethylpentan-1-ol
SMILESCOc1cccc(C(O)CNC(CCO)C(C)(C)C)c1
InChIInChI=1S/C16H27NO3/c1-16(2,3)15(8-9-18)17-11-14(19)12-6-5-7-13(10-12)20-4/h5-7,10,14-15,17-19H,8-9,11H2,1-4H3
InChIKeyAMQCKNPDXNZSRR-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.12
Rot. Bonds7

About 3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-4,4-dimethylpentan-1-ol

3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-4,4-dimethylpentan-1-ol (PubChem CID 104628168) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-4,4-dimethylpentan-1-ol
PubChem CID104628168
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-4,4-dimethylpentan-1-ol
SMILESCOc1cccc(C(O)CNC(CCO)C(C)(C)C)c1
InChIInChI=1S/C16H27NO3/c1-16(2,3)15(8-9-18)17-11-14(19)12-6-5-7-13(10-12)20-4/h5-7,10,14-15,17-19H,8-9,11H2,1-4H3
InChIKeyAMQCKNPDXNZSRR-UHFFFAOYSA-N
XLogP2.12
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]-4,4-dimethylpentan-1-ol
CID 104628067
4-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]pentan-1-ol
CID 81135224
3-[(3-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 113357124
(2S)-2-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-3,3-dimethylbutanamide
CID 111750584
1-(3-methoxyphenyl)-2-(pentan-2-ylamino)ethanol
CID 78967072
2-[(2-hydroxy-1-phenylethyl)amino]-1-(3-methoxyphenyl)ethanol
CID 81134314
1-(3-methoxyphenyl)butane-1,2,4-triol
CID 171871929
1-(3-methoxyphenyl)-2-(4,4,4-trifluorobutan-2-ylamino)ethanol
CID 103782967
[1-hydroxy-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-yl]carbamic acid
CID 69108132
2-[4-(dimethylamino)butan-2-ylamino]-1-(3-methoxyphenyl)ethanol
CID 81134021
1-(3-methoxyphenyl)-3,3-dimethylbutan-1-ol
CID 63892362
1-(3-methoxyphenyl)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]ethanol
CID 81347397

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-4,4-dimethylpentan-1-ol?
The IUPAC name of 3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-4,4-dimethylpentan-1-ol (CID 104628168) is 3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-4,4-dimethylpentan-1-ol?
The canonical SMILES for 3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-4,4-dimethylpentan-1-ol is COc1cccc(C(O)CNC(CCO)C(C)(C)C)c1.
What is the InChIKey of 3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-4,4-dimethylpentan-1-ol?
The InChIKey is AMQCKNPDXNZSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-16(2,3)15(8-9-18)17-11-14(19)12-6-5-7-13(10-12)20-4/h5-7,10,14-15,17-19H,8-9,11H2,1-4H3.
What are the key properties of 3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-4,4-dimethylpentan-1-ol?
3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-4,4-dimethylpentan-1-ol has a molecular weight of 281.40 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 104628168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).