1-[3-(3-amino-1-hydroxypropyl)phenyl]-3-ethylheptane-1,1-diol

C18H31NO3 — CID 91159360

IUPAC1-[3-(3-amino-1-hydroxypropyl)phenyl]-3-ethylheptane-1,1-diol
SMILESCCCCC(CC)CC(O)(O)c1cccc(C(O)CCN)c1
InChIInChI=1S/C18H31NO3/c1-3-5-7-14(4-2)13-18(21,22)16-9-6-8-15(12-16)17(20)10-11-19/h6,8-9,12,14,17,20-22H,3-5,7,10-11,13,19H2,1-2H3
InChIKeyJAUPQOKOBGPROB-UHFFFAOYSA-N
MW309.45 g/mol
LogP2.81
Rot. Bonds10

About 1-[3-(3-amino-1-hydroxypropyl)phenyl]-3-ethylheptane-1,1-diol

1-[3-(3-amino-1-hydroxypropyl)phenyl]-3-ethylheptane-1,1-diol (PubChem CID 91159360) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[3-(3-amino-1-hydroxypropyl)phenyl]-3-ethylheptane-1,1-diol.

Molecular Properties

Compound Name1-[3-(3-amino-1-hydroxypropyl)phenyl]-3-ethylheptane-1,1-diol
PubChem CID91159360
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name1-[3-(3-amino-1-hydroxypropyl)phenyl]-3-ethylheptane-1,1-diol
SMILESCCCCC(CC)CC(O)(O)c1cccc(C(O)CCN)c1
InChIInChI=1S/C18H31NO3/c1-3-5-7-14(4-2)13-18(21,22)16-9-6-8-15(12-16)17(20)10-11-19/h6,8-9,12,14,17,20-22H,3-5,7,10-11,13,19H2,1-2H3
InChIKeyJAUPQOKOBGPROB-UHFFFAOYSA-N
XLogP2.81
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(3-butylphenyl)propan-1-ol
CID 71229266
3-(aminomethyl)-5-ethyl-3-phenylnonan-2-ol
CID 66432776
3-amino-1-(3-octoxyphenyl)propan-1-ol
CID 130373075
3-amino-1-[3-(3-propylhexyl)phenyl]propan-1-ol
CID 66743557
4-[[3-(3-amino-1-hydroxypropyl)phenyl]sulfanylmethyl]heptan-1-ol
CID 67130321
3-amino-1-(3-ethoxyphenyl)propan-1-ol
CID 79135598
(1S)-1-phenylpentan-1-ol
CID 6992754
3-amino-1-[3-(dimethylamino)phenyl]propan-1-ol
CID 82605939
1-(3-ethoxyphenyl)pentan-1-ol
CID 22486926
1-(3-methylphenyl)decan-1-ol
CID 63411280
1-(3-fluorophenyl)hexan-1-ol
CID 62607026
1-(3-propoxyphenyl)pentan-1-ol
CID 65145757

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-1-hydroxypropyl)phenyl]-3-ethylheptane-1,1-diol?
The IUPAC name of 1-[3-(3-amino-1-hydroxypropyl)phenyl]-3-ethylheptane-1,1-diol (CID 91159360) is 1-[3-(3-amino-1-hydroxypropyl)phenyl]-3-ethylheptane-1,1-diol.
What is the SMILES notation for 1-[3-(3-amino-1-hydroxypropyl)phenyl]-3-ethylheptane-1,1-diol?
The canonical SMILES for 1-[3-(3-amino-1-hydroxypropyl)phenyl]-3-ethylheptane-1,1-diol is CCCCC(CC)CC(O)(O)c1cccc(C(O)CCN)c1.
What is the InChIKey of 1-[3-(3-amino-1-hydroxypropyl)phenyl]-3-ethylheptane-1,1-diol?
The InChIKey is JAUPQOKOBGPROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-3-5-7-14(4-2)13-18(21,22)16-9-6-8-15(12-16)17(20)10-11-19/h6,8-9,12,14,17,20-22H,3-5,7,10-11,13,19H2,1-2H3.
What are the key properties of 1-[3-(3-amino-1-hydroxypropyl)phenyl]-3-ethylheptane-1,1-diol?
1-[3-(3-amino-1-hydroxypropyl)phenyl]-3-ethylheptane-1,1-diol has a molecular weight of 309.45 g/mol, XLogP of 2.81, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-amino-1-hydroxypropyl)phenyl]-3-ethylheptane-1,1-diol is sourced from PubChem (CID 91159360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).