(1S,2S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propane-1,2-diol

C16H25NO3 — CID 58027593

IUPAC(1S,2S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propane-1,2-diol
SMILESNC[C@H](O)[C@@H](O)c1cccc(OCC2CCCCC2)c1
InChIInChI=1S/C16H25NO3/c17-10-15(18)16(19)13-7-4-8-14(9-13)20-11-12-5-2-1-3-6-12/h4,7-9,12,15-16,18-19H,1-3,5-6,10-11,17H2/t15-,16-/m0/s1
InChIKeySOEYVCWIGWTSCS-HOTGVXAUSA-N
MW279.38 g/mol
LogP2.00
Rot. Bonds6

About (1S,2S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propane-1,2-diol

(1S,2S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propane-1,2-diol (PubChem CID 58027593) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (1S,2S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propane-1,2-diol
PubChem CID58027593
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(1S,2S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propane-1,2-diol
SMILESNC[C@H](O)[C@@H](O)c1cccc(OCC2CCCCC2)c1
InChIInChI=1S/C16H25NO3/c17-10-15(18)16(19)13-7-4-8-14(9-13)20-11-12-5-2-1-3-6-12/h4,7-9,12,15-16,18-19H,1-3,5-6,10-11,17H2/t15-,16-/m0/s1
InChIKeySOEYVCWIGWTSCS-HOTGVXAUSA-N
XLogP2.00
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R)-2,3-diamino-1-[3-(cycloheptylmethoxy)phenyl]propan-1-ol
CID 130347435
(1R,2R)-2-(aminomethyl)-1-[3-(cyclohexylmethoxy)phenyl]pentan-1-ol
CID 174358586
(1R)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol;ethane
CID 143785909
1-[3-(cyclopentylmethoxy)phenyl]ethanamine
CID 61344449
1-[3-(cyclohexylmethoxy)phenyl]propan-1-ol
CID 58097643
(S)-[3-(cyclohexylmethoxy)phenyl]-[(2R)-oxiran-2-yl]methanol
CID 87354283
3-[3-(cyclooctylmethoxy)phenyl]-3-methoxypropan-1-amine
CID 170002396
(2R)-2-[3-(cyclopropylmethoxy)phenyl]propan-1-amine
CID 143948375
3-[3-(cyclohexylmethoxy)phenyl]hexan-1-amine
CID 143785986
2-[3-(cyclohexylmethoxy)phenoxy]propan-1-amine
CID 67316667
1-[3-(cyclohexylmethoxy)phenyl]-3-iminobutan-1-ol
CID 87693184
2-(cyclohexylmethoxy)-2-(3-methoxyphenyl)ethanamine
CID 62383844

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propane-1,2-diol?
The IUPAC name of (1S,2S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propane-1,2-diol (CID 58027593) is (1S,2S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propane-1,2-diol.
What is the SMILES notation for (1S,2S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propane-1,2-diol?
The canonical SMILES for (1S,2S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propane-1,2-diol is NC[C@H](O)[C@@H](O)c1cccc(OCC2CCCCC2)c1.
What is the InChIKey of (1S,2S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propane-1,2-diol?
The InChIKey is SOEYVCWIGWTSCS-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H25NO3/c17-10-15(18)16(19)13-7-4-8-14(9-13)20-11-12-5-2-1-3-6-12/h4,7-9,12,15-16,18-19H,1-3,5-6,10-11,17H2/t15-,16-/m0/s1.
What are the key properties of (1S,2S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propane-1,2-diol?
(1S,2S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propane-1,2-diol has a molecular weight of 279.38 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-3-amino-1-[3-(cyclohexylmethoxy)phenyl]propane-1,2-diol is sourced from PubChem (CID 58027593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).