1-butoxy-3-[(4-methoxy-2,2-dimethylbutyl)amino]propan-2-ol

C14H31NO3 — CID 114125244

IUPAC1-butoxy-3-[(4-methoxy-2,2-dimethylbutyl)amino]propan-2-ol
SMILESCCCCOCC(O)CNCC(C)(C)CCOC
InChIInChI=1S/C14H31NO3/c1-5-6-8-18-11-13(16)10-15-12-14(2,3)7-9-17-4/h13,15-16H,5-12H2,1-4H3
InChIKeyZOSMLIAIJAIFOD-UHFFFAOYSA-N
MW261.41 g/mol
LogP1.82
Rot. Bonds12

About 1-butoxy-3-[(4-methoxy-2,2-dimethylbutyl)amino]propan-2-ol

1-butoxy-3-[(4-methoxy-2,2-dimethylbutyl)amino]propan-2-ol (PubChem CID 114125244) has the molecular formula C14H31NO3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-butoxy-3-[(4-methoxy-2,2-dimethylbutyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-[(4-methoxy-2,2-dimethylbutyl)amino]propan-2-ol
PubChem CID114125244
Molecular FormulaC14H31NO3
Molecular Weight261.41 g/mol
Exact Mass261.23
IUPAC Name1-butoxy-3-[(4-methoxy-2,2-dimethylbutyl)amino]propan-2-ol
SMILESCCCCOCC(O)CNCC(C)(C)CCOC
InChIInChI=1S/C14H31NO3/c1-5-6-8-18-11-13(16)10-15-12-14(2,3)7-9-17-4/h13,15-16H,5-12H2,1-4H3
InChIKeyZOSMLIAIJAIFOD-UHFFFAOYSA-N
XLogP1.82
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]-3,3-dimethylbutan-1-ol
CID 106146723
4-[(3-butoxy-2-hydroxypropyl)amino]-1-methoxybutan-2-ol
CID 106246483
3-[(3-hexoxy-2-hydroxypropyl)amino]-2,2-dimethylpropanamide
CID 106276376
(2R)-1-(2-aminoethylamino)-3-butoxypropan-2-ol
CID 92574092
1-(2-butoxyethoxy)-3-(2-butoxyethylamino)propan-2-ol
CID 61171086
(2R)-1-butoxy-3-methoxypropan-2-ol
CID 89035731
(2R)-1-[2-[[(2S)-2-hydroxy-3-pentoxypropyl]amino]ethylamino]-3-pentoxypropan-2-ol
CID 92765334
3-[(3-butoxy-2-hydroxypropyl)amino]-N-tert-butylpropanamide
CID 107263051
2-[(3-butoxy-2-hydroxypropyl)amino]ethylphosphonic acid
CID 175621225
2,2-difluoro-3-[(2-hydroxy-3-octoxypropyl)amino]propan-1-ol
CID 106175962
2-ethyl-2-[[(3-hexoxy-2-hydroxypropyl)amino]methyl]butan-1-ol
CID 106255999
1-pentoxy-3-(propylamino)propan-2-ol
CID 43275105

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[(4-methoxy-2,2-dimethylbutyl)amino]propan-2-ol?
The IUPAC name of 1-butoxy-3-[(4-methoxy-2,2-dimethylbutyl)amino]propan-2-ol (CID 114125244) is 1-butoxy-3-[(4-methoxy-2,2-dimethylbutyl)amino]propan-2-ol.
What is the SMILES notation for 1-butoxy-3-[(4-methoxy-2,2-dimethylbutyl)amino]propan-2-ol?
The canonical SMILES for 1-butoxy-3-[(4-methoxy-2,2-dimethylbutyl)amino]propan-2-ol is CCCCOCC(O)CNCC(C)(C)CCOC.
What is the InChIKey of 1-butoxy-3-[(4-methoxy-2,2-dimethylbutyl)amino]propan-2-ol?
The InChIKey is ZOSMLIAIJAIFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO3/c1-5-6-8-18-11-13(16)10-15-12-14(2,3)7-9-17-4/h13,15-16H,5-12H2,1-4H3.
What are the key properties of 1-butoxy-3-[(4-methoxy-2,2-dimethylbutyl)amino]propan-2-ol?
1-butoxy-3-[(4-methoxy-2,2-dimethylbutyl)amino]propan-2-ol has a molecular weight of 261.41 g/mol, XLogP of 1.82, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[(4-methoxy-2,2-dimethylbutyl)amino]propan-2-ol is sourced from PubChem (CID 114125244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).