(2S)-1-(oxan-4-yloxy)-3-[[(1R,2R)-2,4,4-trimethylcyclohexyl]amino]propan-2-ol

C17H33NO3 — CID 129374033

IUPAC(2S)-1-(oxan-4-yloxy)-3-[[(1R,2R)-2,4,4-trimethylcyclohexyl]amino]propan-2-ol
SMILESC[C@@H]1CC(C)(C)CC[C@H]1NC[C@H](O)COC1CCOCC1
InChIInChI=1S/C17H33NO3/c1-13-10-17(2,3)7-4-16(13)18-11-14(19)12-21-15-5-8-20-9-6-15/h13-16,18-19H,4-12H2,1-3H3/t13-,14+,16-/m1/s1
InChIKeyVJOJVKINFVPWOJ-IJEWVQPXSA-N
MW299.46 g/mol
LogP2.35
Rot. Bonds6

About (2S)-1-(oxan-4-yloxy)-3-[[(1R,2R)-2,4,4-trimethylcyclohexyl]amino]propan-2-ol

(2S)-1-(oxan-4-yloxy)-3-[[(1R,2R)-2,4,4-trimethylcyclohexyl]amino]propan-2-ol (PubChem CID 129374033) has the molecular formula C17H33NO3 and a molecular weight of 299.46 g/mol. Its IUPAC name is (2S)-1-(oxan-4-yloxy)-3-[[(1R,2R)-2,4,4-trimethylcyclohexyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(oxan-4-yloxy)-3-[[(1R,2R)-2,4,4-trimethylcyclohexyl]amino]propan-2-ol
PubChem CID129374033
Molecular FormulaC17H33NO3
Molecular Weight299.46 g/mol
Exact Mass299.25
IUPAC Name(2S)-1-(oxan-4-yloxy)-3-[[(1R,2R)-2,4,4-trimethylcyclohexyl]amino]propan-2-ol
SMILESC[C@@H]1CC(C)(C)CC[C@H]1NC[C@H](O)COC1CCOCC1
InChIInChI=1S/C17H33NO3/c1-13-10-17(2,3)7-4-16(13)18-11-14(19)12-21-15-5-8-20-9-6-15/h13-16,18-19H,4-12H2,1-3H3/t13-,14+,16-/m1/s1
InChIKeyVJOJVKINFVPWOJ-IJEWVQPXSA-N
XLogP2.35
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(oxan-4-yloxy)-3-[[(1R,2R)-2,4,4-trimethylcyclohexyl]amino]propan-2-ol with MolForge

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Related Compounds

1-cyclohexyloxy-3-[(2-methylcyclopentyl)amino]propan-2-ol
CID 63278409
1-[(3,3-dimethylcyclopentyl)amino]-3-(2-methylcyclohexyl)oxypropan-2-ol
CID 114546017
N-(cyclopropylmethyl)-2,4,4-trimethylcyclohexan-1-amine
CID 79670640
1-(4-methylcyclohexyl)oxy-3-(oxan-4-ylmethylamino)propan-2-ol
CID 63711316
2,4,4-trimethyl-N-[1-(oxan-4-yl)ethyl]cyclohexan-1-amine
CID 103787845
5-[(2,4,4-trimethylcyclohexyl)amino]pentan-2-ol
CID 107270331
1-[(2-methoxycyclopentyl)amino]-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 62088574
N-(cyclopentylmethyl)-2,4,4-trimethylcyclohexan-1-amine
CID 81321267
2,4,4-trimethyl-N-propylcyclohexan-1-amine
CID 81308091
1-[(4-methylcyclohexyl)amino]-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 60633137
2-[[2-hydroxy-3-(4-methylcyclohexyl)oxypropyl]amino]cyclohexan-1-ol
CID 62358746
1-(tert-butylamino)-3-(oxolan-3-yloxy)propan-2-ol
CID 115476122

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(oxan-4-yloxy)-3-[[(1R,2R)-2,4,4-trimethylcyclohexyl]amino]propan-2-ol?
The IUPAC name of (2S)-1-(oxan-4-yloxy)-3-[[(1R,2R)-2,4,4-trimethylcyclohexyl]amino]propan-2-ol (CID 129374033) is (2S)-1-(oxan-4-yloxy)-3-[[(1R,2R)-2,4,4-trimethylcyclohexyl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-(oxan-4-yloxy)-3-[[(1R,2R)-2,4,4-trimethylcyclohexyl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-(oxan-4-yloxy)-3-[[(1R,2R)-2,4,4-trimethylcyclohexyl]amino]propan-2-ol is C[C@@H]1CC(C)(C)CC[C@H]1NC[C@H](O)COC1CCOCC1.
What is the InChIKey of (2S)-1-(oxan-4-yloxy)-3-[[(1R,2R)-2,4,4-trimethylcyclohexyl]amino]propan-2-ol?
The InChIKey is VJOJVKINFVPWOJ-IJEWVQPXSA-N. The full InChI is InChI=1S/C17H33NO3/c1-13-10-17(2,3)7-4-16(13)18-11-14(19)12-21-15-5-8-20-9-6-15/h13-16,18-19H,4-12H2,1-3H3/t13-,14+,16-/m1/s1.
What are the key properties of (2S)-1-(oxan-4-yloxy)-3-[[(1R,2R)-2,4,4-trimethylcyclohexyl]amino]propan-2-ol?
(2S)-1-(oxan-4-yloxy)-3-[[(1R,2R)-2,4,4-trimethylcyclohexyl]amino]propan-2-ol has a molecular weight of 299.46 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(oxan-4-yloxy)-3-[[(1R,2R)-2,4,4-trimethylcyclohexyl]amino]propan-2-ol is sourced from PubChem (CID 129374033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).