1-butoxy-3-[(4,4-dimethylcyclohexyl)-methylamino]propan-2-ol

C16H33NO2 — CID 107263935

IUPAC1-butoxy-3-[(4,4-dimethylcyclohexyl)-methylamino]propan-2-ol
SMILESCCCCOCC(O)CN(C)C1CCC(C)(C)CC1
InChIInChI=1S/C16H33NO2/c1-5-6-11-19-13-15(18)12-17(4)14-7-9-16(2,3)10-8-14/h14-15,18H,5-13H2,1-4H3
InChIKeyDCMAAYQFEAHYDJ-UHFFFAOYSA-N
MW271.44 g/mol
LogP3.06
Rot. Bonds8

About 1-butoxy-3-[(4,4-dimethylcyclohexyl)-methylamino]propan-2-ol

1-butoxy-3-[(4,4-dimethylcyclohexyl)-methylamino]propan-2-ol (PubChem CID 107263935) has the molecular formula C16H33NO2 and a molecular weight of 271.44 g/mol. Its IUPAC name is 1-butoxy-3-[(4,4-dimethylcyclohexyl)-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-[(4,4-dimethylcyclohexyl)-methylamino]propan-2-ol
PubChem CID107263935
Molecular FormulaC16H33NO2
Molecular Weight271.44 g/mol
Exact Mass271.25
IUPAC Name1-butoxy-3-[(4,4-dimethylcyclohexyl)-methylamino]propan-2-ol
SMILESCCCCOCC(O)CN(C)C1CCC(C)(C)CC1
InChIInChI=1S/C16H33NO2/c1-5-6-11-19-13-15(18)12-17(4)14-7-9-16(2,3)10-8-14/h14-15,18H,5-13H2,1-4H3
InChIKeyDCMAAYQFEAHYDJ-UHFFFAOYSA-N
XLogP3.06
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(4,4-dimethylcyclohexyl)-methylamino]-3-(2-methoxyethoxy)propan-2-ol
CID 106992167
(2S)-1-[(4,4-dimethylcyclohexyl)-methylamino]propan-2-ol
CID 103935271
(2R)-1-butoxybutan-2-ol
CID 27255938
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
4-[(4,4-dimethylcyclohexyl)-methylamino]-3-hydroxybutanoic acid
CID 82770933
2-[(3-butoxy-2-hydroxypropyl)-cyclopropylamino]acetic acid
CID 107263550
1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol
CID 91607283
1-(dimethylamino)-3-octadecoxypropan-2-ol;hydrobromide
CID 87356589
1-[2-[cyclopropyl(methyl)amino]ethylamino]-3-hexoxypropan-2-ol
CID 55142384
(2R)-1-butoxy-3-methoxypropan-2-ol
CID 89035731
1-butoxy-3-[[1-(dimethylamino)cyclobutyl]methylamino]propan-2-ol
CID 107263150
1-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propan-2-ol
CID 104561134

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[(4,4-dimethylcyclohexyl)-methylamino]propan-2-ol?
The IUPAC name of 1-butoxy-3-[(4,4-dimethylcyclohexyl)-methylamino]propan-2-ol (CID 107263935) is 1-butoxy-3-[(4,4-dimethylcyclohexyl)-methylamino]propan-2-ol.
What is the SMILES notation for 1-butoxy-3-[(4,4-dimethylcyclohexyl)-methylamino]propan-2-ol?
The canonical SMILES for 1-butoxy-3-[(4,4-dimethylcyclohexyl)-methylamino]propan-2-ol is CCCCOCC(O)CN(C)C1CCC(C)(C)CC1.
What is the InChIKey of 1-butoxy-3-[(4,4-dimethylcyclohexyl)-methylamino]propan-2-ol?
The InChIKey is DCMAAYQFEAHYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO2/c1-5-6-11-19-13-15(18)12-17(4)14-7-9-16(2,3)10-8-14/h14-15,18H,5-13H2,1-4H3.
What are the key properties of 1-butoxy-3-[(4,4-dimethylcyclohexyl)-methylamino]propan-2-ol?
1-butoxy-3-[(4,4-dimethylcyclohexyl)-methylamino]propan-2-ol has a molecular weight of 271.44 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[(4,4-dimethylcyclohexyl)-methylamino]propan-2-ol is sourced from PubChem (CID 107263935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).