(1S,2R)-3-amino-2-methyl-1-[3-(2-propylpentoxy)phenyl]propan-1-ol

C18H31NO2 — CID 118334144

IUPAC(1S,2R)-3-amino-2-methyl-1-[3-(2-propylpentoxy)phenyl]propan-1-ol
SMILESCCCC(CCC)COc1cccc([C@@H](O)[C@H](C)CN)c1
InChIInChI=1S/C18H31NO2/c1-4-7-15(8-5-2)13-21-17-10-6-9-16(11-17)18(20)14(3)12-19/h6,9-11,14-15,18,20H,4-5,7-8,12-13,19H2,1-3H3/t14-,18+/m1/s1
InChIKeyAMOUQVURICJPGD-KDOFPFPSSA-N
MW293.45 g/mol
LogP3.91
Rot. Bonds10

About (1S,2R)-3-amino-2-methyl-1-[3-(2-propylpentoxy)phenyl]propan-1-ol

(1S,2R)-3-amino-2-methyl-1-[3-(2-propylpentoxy)phenyl]propan-1-ol (PubChem CID 118334144) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is (1S,2R)-3-amino-2-methyl-1-[3-(2-propylpentoxy)phenyl]propan-1-ol.

Molecular Properties

Compound Name(1S,2R)-3-amino-2-methyl-1-[3-(2-propylpentoxy)phenyl]propan-1-ol
PubChem CID118334144
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name(1S,2R)-3-amino-2-methyl-1-[3-(2-propylpentoxy)phenyl]propan-1-ol
SMILESCCCC(CCC)COc1cccc([C@@H](O)[C@H](C)CN)c1
InChIInChI=1S/C18H31NO2/c1-4-7-15(8-5-2)13-21-17-10-6-9-16(11-17)18(20)14(3)12-19/h6,9-11,14-15,18,20H,4-5,7-8,12-13,19H2,1-3H3/t14-,18+/m1/s1
InChIKeyAMOUQVURICJPGD-KDOFPFPSSA-N
XLogP3.91
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-methyl-1-(3-propoxyphenyl)propan-1-ol
CID 65190715
2-(aminomethyl)-1-(3-ethoxyphenyl)pentan-1-ol
CID 79415352
(2R)-2-methyl-3-[3-(2-propylpentoxy)phenyl]propan-1-amine
CID 126619606
[3-(2-propylpentoxy)phenyl]methanamine
CID 58027597
3-(3-ethoxyphenyl)-2-methylbutan-1-amine
CID 81010324
2-methyl-1-(3-phenylmethoxyphenyl)hexan-1-ol
CID 21288530
1-bromo-3-(2-propylpentoxy)benzene
CID 67316784
(2S)-1-[3-(2-propylpentoxy)phenyl]butan-2-ol
CID 69097361
(1S)-1-[3-(2-ethylhexoxy)phenyl]ethanamine
CID 55188858
(1R)-1-(3-methoxyphenyl)-2-methylbutan-1-ol
CID 102519814
(1S)-1-[3-(cycloheptylmethoxy)phenyl]butan-1-ol;(1R,2R)-1-[3-(cycloheptylmethoxy)phenyl]-2-methylbutan-1-ol;1-[3-(cyclohexylmethoxy)phenyl]butan-1-one;(1R,2R)-1-[3-(cyclohexylmethoxy)phenyl]-2-methylbutan-1-ol;1-[3-(cyclopentylmethoxy)phenyl]butan-1-one;(1R,2R)-1-[3-(cyclopentylmethoxy)phenyl]-2-methylbutan-1-ol;1-[3-(2-ethylbutoxy)phenyl]butan-1-one;(1R,2R)-1-[3-(2-ethylbutoxy)phenyl]-2-methylbutan-1-ol;(1R,2R)-2-methyl-1-[3-(2-propylpentoxy)phenyl]butan-1-ol;1-[3-(2-propylpentoxy)phenyl]butan-1-one
CID 158616122
(2S)-1-amino-3-[3-(difluoromethyl)phenoxy]propan-2-ol
CID 142633969

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-amino-2-methyl-1-[3-(2-propylpentoxy)phenyl]propan-1-ol?
The IUPAC name of (1S,2R)-3-amino-2-methyl-1-[3-(2-propylpentoxy)phenyl]propan-1-ol (CID 118334144) is (1S,2R)-3-amino-2-methyl-1-[3-(2-propylpentoxy)phenyl]propan-1-ol.
What is the SMILES notation for (1S,2R)-3-amino-2-methyl-1-[3-(2-propylpentoxy)phenyl]propan-1-ol?
The canonical SMILES for (1S,2R)-3-amino-2-methyl-1-[3-(2-propylpentoxy)phenyl]propan-1-ol is CCCC(CCC)COc1cccc([C@@H](O)[C@H](C)CN)c1.
What is the InChIKey of (1S,2R)-3-amino-2-methyl-1-[3-(2-propylpentoxy)phenyl]propan-1-ol?
The InChIKey is AMOUQVURICJPGD-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H31NO2/c1-4-7-15(8-5-2)13-21-17-10-6-9-16(11-17)18(20)14(3)12-19/h6,9-11,14-15,18,20H,4-5,7-8,12-13,19H2,1-3H3/t14-,18+/m1/s1.
What are the key properties of (1S,2R)-3-amino-2-methyl-1-[3-(2-propylpentoxy)phenyl]propan-1-ol?
(1S,2R)-3-amino-2-methyl-1-[3-(2-propylpentoxy)phenyl]propan-1-ol has a molecular weight of 293.45 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-amino-2-methyl-1-[3-(2-propylpentoxy)phenyl]propan-1-ol is sourced from PubChem (CID 118334144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).