(2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol

C16H27NO2 — CID 46872164

IUPAC(2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol
SMILESCCCCCCOc1ccc(CNC[C@H](C)O)cc1
InChIInChI=1S/C16H27NO2/c1-3-4-5-6-11-19-16-9-7-15(8-10-16)13-17-12-14(2)18/h7-10,14,17-18H,3-6,11-13H2,1-2H3/t14-/m0/s1
InChIKeyKUESLJWCVMCSKO-AWEZNQCLSA-N
MW265.40 g/mol
LogP3.12
Rot. Bonds10

About (2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol

(2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol (PubChem CID 46872164) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is (2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol
PubChem CID46872164
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name(2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol
SMILESCCCCCCOc1ccc(CNC[C@H](C)O)cc1
InChIInChI=1S/C16H27NO2/c1-3-4-5-6-11-19-16-9-7-15(8-10-16)13-17-12-14(2)18/h7-10,14,17-18H,3-6,11-13H2,1-2H3/t14-/m0/s1
InChIKeyKUESLJWCVMCSKO-AWEZNQCLSA-N
XLogP3.12
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.12
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-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine
CID 60657431
1-[(4-butoxyphenyl)methylamino]-3-methylbutan-2-ol
CID 115630592
2-ethoxy-N-[(4-pentoxyphenyl)methyl]propan-1-amine
CID 115655578
2-hydroxy-3-[(4-pentoxyphenyl)methylamino]propanamide
CID 106171142
1-[(3-butoxyphenyl)methylamino]propan-2-ol
CID 54849199
2-methyl-3-methylsulfanyl-N-[(4-pentoxyphenyl)methyl]propan-1-amine
CID 63981906
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
N-[(4-octoxyphenyl)methyl]hydroxylamine
CID 22368623
N-[(4-pentoxyphenyl)methyl]propan-2-amine
CID 29288376
2-methyl-N-[(4-propoxyphenyl)methyl]propan-1-amine
CID 28610770
2-methyl-4-[(4-nonoxyphenyl)methylamino]butanoic acid
CID 142267694
N-[(4-hexoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 54805408

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol?
The IUPAC name of (2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol (CID 46872164) is (2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol?
The canonical SMILES for (2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol is CCCCCCOc1ccc(CNC[C@H](C)O)cc1.
What is the InChIKey of (2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol?
The InChIKey is KUESLJWCVMCSKO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27NO2/c1-3-4-5-6-11-19-16-9-7-15(8-10-16)13-17-12-14(2)18/h7-10,14,17-18H,3-6,11-13H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol?
(2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol has a molecular weight of 265.40 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol is sourced from PubChem (CID 46872164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).