1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol

C21H35NO2 — CID 2882826

IUPAC1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol
SMILESCC(NCC(O)COC1CCC(C(C)(C)C)CC1)c1ccccc1
InChIInChI=1S/C21H35NO2/c1-16(17-8-6-5-7-9-17)22-14-19(23)15-24-20-12-10-18(11-13-20)21(2,3)4/h5-9,16,18-20,22-23H,10-15H2,1-4H3
InChIKeyHXFPAKGMNBNTBT-UHFFFAOYSA-N
MW333.52 g/mol
LogP4.32
Rot. Bonds7

About 1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol

1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol (PubChem CID 2882826) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol
PubChem CID2882826
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Name1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol
SMILESCC(NCC(O)COC1CCC(C(C)(C)C)CC1)c1ccccc1
InChIInChI=1S/C21H35NO2/c1-16(17-8-6-5-7-9-17)22-14-19(23)15-24-20-12-10-18(11-13-20)21(2,3)4/h5-9,16,18-20,22-23H,10-15H2,1-4H3
InChIKeyHXFPAKGMNBNTBT-UHFFFAOYSA-N
XLogP4.32
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Dibenzylamino)-3-[(2-ethylhexyl)oxy]propan-2-ol
CID 155765665
{3-[2-(Adamantan-1-YL)ethoxy]-2-hydroxypropyl}(1-phenylethyl)amine hydrochloride
CID 2882626
1-[(4-Tert-butylcyclohexyl)oxy]-3-[(1-phenylethyl)amino]-2-propanol hydrochloride
CID 2882825
1-(4-Benzylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol;hydrochloride
CID 12006242
CID 16196804
CID 16196804
(3R,6R)-6-benzhydryl-4-(benzylamino)oxan-3-ol
CID 71449063
(3S,6S)-6-benzhydryl-4-(benzylamino)oxan-3-ol
CID 71454497
(2R,3R)-1,4-bis[[(1R)-1-phenylethyl]amino]butane-2,3-diol
CID 5494858
(2R,3R)-1,4-bis[[(1S)-1-phenylethyl]amino]butane-2,3-diol
CID 5494859
3-(Adamantanylmethoxy)-1-[(phenylethyl)amino]propan-2-ol
CID 16456320
{3-[(Adamantan-1-yl)methoxy]-2-hydroxypropyl}(1-phenylethyl)amine hydrochloride
CID 18593198
1-((1-phenylethyl)amino)-3-(((1S,4R)-1,7,7-trimet
CID 18593468

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol?
The IUPAC name of 1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol (CID 2882826) is 1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol.
What is the SMILES notation for 1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol?
The canonical SMILES for 1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol is CC(NCC(O)COC1CCC(C(C)(C)C)CC1)c1ccccc1.
What is the InChIKey of 1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol?
The InChIKey is HXFPAKGMNBNTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2/c1-16(17-8-6-5-7-9-17)22-14-19(23)15-24-20-12-10-18(11-13-20)21(2,3)4/h5-9,16,18-20,22-23H,10-15H2,1-4H3.
What are the key properties of 1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol?
1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol has a molecular weight of 333.52 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexyl)oxy-3-(1-phenylethylamino)propan-2-ol is sourced from PubChem (CID 2882826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).