4-amino-1-(4-hexoxyphenyl)heptan-3-ol

C19H33NO2 — CID 83932758

IUPAC4-amino-1-(4-hexoxyphenyl)heptan-3-ol
SMILESCCCCCCOc1ccc(CCC(O)C(N)CCC)cc1
InChIInChI=1S/C19H33NO2/c1-3-5-6-7-15-22-17-12-9-16(10-13-17)11-14-19(21)18(20)8-4-2/h9-10,12-13,18-19,21H,3-8,11,14-15,20H2,1-2H3
InChIKeyFBWLWOFAQYZCSB-UHFFFAOYSA-N
MW307.48 g/mol
LogP4.07
Rot. Bonds12

About 4-amino-1-(4-hexoxyphenyl)heptan-3-ol

4-amino-1-(4-hexoxyphenyl)heptan-3-ol (PubChem CID 83932758) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is 4-amino-1-(4-hexoxyphenyl)heptan-3-ol.

Molecular Properties

Compound Name4-amino-1-(4-hexoxyphenyl)heptan-3-ol
PubChem CID83932758
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name4-amino-1-(4-hexoxyphenyl)heptan-3-ol
SMILESCCCCCCOc1ccc(CCC(O)C(N)CCC)cc1
InChIInChI=1S/C19H33NO2/c1-3-5-6-7-15-22-17-12-9-16(10-13-17)11-14-19(21)18(20)8-4-2/h9-10,12-13,18-19,21H,3-8,11,14-15,20H2,1-2H3
InChIKeyFBWLWOFAQYZCSB-UHFFFAOYSA-N
XLogP4.07
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 54.07
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

5-(4-heptoxyphenyl)-3-methylpentan-2-ol
CID 143147990
2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
4-[4-(4-decoxyphenyl)phenyl]butan-2-ol
CID 18927874
2-amino-5-(4-hexoxyphenyl)pentan-1-ol;hydrochloride
CID 22618781
(2R)-4-(4-butoxyphenyl)butan-2-ol
CID 93086996
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119
1-(5-bromohexoxy)-4-hexylbenzene
CID 91231401
3-(4-hexadecoxyphenyl)propan-1-amine
CID 170867453
1-(4-butoxyphenyl)-4,4-dimethylpentan-3-ol
CID 82184926
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-hexoxyphenyl)heptan-3-ol?
The IUPAC name of 4-amino-1-(4-hexoxyphenyl)heptan-3-ol (CID 83932758) is 4-amino-1-(4-hexoxyphenyl)heptan-3-ol.
What is the SMILES notation for 4-amino-1-(4-hexoxyphenyl)heptan-3-ol?
The canonical SMILES for 4-amino-1-(4-hexoxyphenyl)heptan-3-ol is CCCCCCOc1ccc(CCC(O)C(N)CCC)cc1.
What is the InChIKey of 4-amino-1-(4-hexoxyphenyl)heptan-3-ol?
The InChIKey is FBWLWOFAQYZCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO2/c1-3-5-6-7-15-22-17-12-9-16(10-13-17)11-14-19(21)18(20)8-4-2/h9-10,12-13,18-19,21H,3-8,11,14-15,20H2,1-2H3.
What are the key properties of 4-amino-1-(4-hexoxyphenyl)heptan-3-ol?
4-amino-1-(4-hexoxyphenyl)heptan-3-ol has a molecular weight of 307.48 g/mol, XLogP of 4.07, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-hexoxyphenyl)heptan-3-ol is sourced from PubChem (CID 83932758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).