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

C17H29NO2 — CID 99783620

IUPAC(2S)-1-[(4-hexoxyphenyl)methyl-methylamino]propan-2-ol
SMILESCCCCCCOc1ccc(CN(C)C[C@H](C)O)cc1
InChIInChI=1S/C17H29NO2/c1-4-5-6-7-12-20-17-10-8-16(9-11-17)14-18(3)13-15(2)19/h8-11,15,19H,4-7,12-14H2,1-3H3/t15-/m0/s1
InChIKeySJGWTLZIWUDPRC-HNNXBMFYSA-N
MW279.42 g/mol
LogP3.46
Rot. Bonds10

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

(2S)-1-[(4-hexoxyphenyl)methyl-methylamino]propan-2-ol (PubChem CID 99783620) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is (2S)-1-[(4-hexoxyphenyl)methyl-methylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4-hexoxyphenyl)methyl-methylamino]propan-2-ol
PubChem CID99783620
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name(2S)-1-[(4-hexoxyphenyl)methyl-methylamino]propan-2-ol
SMILESCCCCCCOc1ccc(CN(C)C[C@H](C)O)cc1
InChIInChI=1S/C17H29NO2/c1-4-5-6-7-12-20-17-10-8-16(9-11-17)14-18(3)13-15(2)19/h8-11,15,19H,4-7,12-14H2,1-3H3/t15-/m0/s1
InChIKeySJGWTLZIWUDPRC-HNNXBMFYSA-N
XLogP3.46
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-ethoxyphenyl)methyl-methylamino]propan-2-ol
CID 62335072
1-(4-butoxyphenyl)-N-methanidyl-N-methylmethanamine
CID 59280482
4-[4-(4-decoxyphenyl)phenyl]butan-2-ol
CID 18927874
(2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol
CID 46872164
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040
1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
5-(4-heptoxyphenyl)-3-methylpentan-2-ol
CID 143147990
(2R)-4-(4-butoxyphenyl)butan-2-ol
CID 93086996
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-hexoxyphenyl)methyl-methylamino]propan-2-ol?
The IUPAC name of (2S)-1-[(4-hexoxyphenyl)methyl-methylamino]propan-2-ol (CID 99783620) is (2S)-1-[(4-hexoxyphenyl)methyl-methylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-[(4-hexoxyphenyl)methyl-methylamino]propan-2-ol?
The canonical SMILES for (2S)-1-[(4-hexoxyphenyl)methyl-methylamino]propan-2-ol is CCCCCCOc1ccc(CN(C)C[C@H](C)O)cc1.
What is the InChIKey of (2S)-1-[(4-hexoxyphenyl)methyl-methylamino]propan-2-ol?
The InChIKey is SJGWTLZIWUDPRC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-4-5-6-7-12-20-17-10-8-16(9-11-17)14-18(3)13-15(2)19/h8-11,15,19H,4-7,12-14H2,1-3H3/t15-/m0/s1.
What are the key properties of (2S)-1-[(4-hexoxyphenyl)methyl-methylamino]propan-2-ol?
(2S)-1-[(4-hexoxyphenyl)methyl-methylamino]propan-2-ol has a molecular weight of 279.42 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-hexoxyphenyl)methyl-methylamino]propan-2-ol is sourced from PubChem (CID 99783620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).