3-[bis(2-methylpropyl)amino]-1-(4-butan-2-ylphenyl)propan-1-ol

C21H37NO — CID 110830722

IUPAC3-[bis(2-methylpropyl)amino]-1-(4-butan-2-ylphenyl)propan-1-ol
SMILESCCC(C)c1ccc(C(O)CCN(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C21H37NO/c1-7-18(6)19-8-10-20(11-9-19)21(23)12-13-22(14-16(2)3)15-17(4)5/h8-11,16-18,21,23H,7,12-15H2,1-6H3
InChIKeySBIVXBMXFRTOFH-UHFFFAOYSA-N
MW319.53 g/mol
LogP5.24
Rot. Bonds10

About 3-[bis(2-methylpropyl)amino]-1-(4-butan-2-ylphenyl)propan-1-ol

3-[bis(2-methylpropyl)amino]-1-(4-butan-2-ylphenyl)propan-1-ol (PubChem CID 110830722) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is 3-[bis(2-methylpropyl)amino]-1-(4-butan-2-ylphenyl)propan-1-ol.

Molecular Properties

Compound Name3-[bis(2-methylpropyl)amino]-1-(4-butan-2-ylphenyl)propan-1-ol
PubChem CID110830722
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name3-[bis(2-methylpropyl)amino]-1-(4-butan-2-ylphenyl)propan-1-ol
SMILESCCC(C)c1ccc(C(O)CCN(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C21H37NO/c1-7-18(6)19-8-10-20(11-9-19)21(23)12-13-22(14-16(2)3)15-17(4)5/h8-11,16-18,21,23H,7,12-15H2,1-6H3
InChIKeySBIVXBMXFRTOFH-UHFFFAOYSA-N
XLogP5.24
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[bis(2-methylpropyl)amino]-1-(4-butan-2-ylphenyl)propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[bis(2-methylpropyl)amino]-1-(4-bromophenyl)propan-1-ol
CID 63487544
3-[ethyl(2-methylbutyl)amino]-1-phenylpropan-1-ol
CID 79480920
3-[ethyl(2-methylpropyl)amino]-1-(3-fluorophenyl)propan-1-ol
CID 62628587
2-[ethyl(2-methylpropyl)amino]-1-(4-propan-2-ylphenyl)ethanol
CID 54949371
3-[methyl(2-methylpropyl)amino]-1-phenylpropan-1-ol
CID 62613916
3-[2-methylpropyl(propan-2-yl)amino]-1-phenylpropan-1-ol
CID 62613763
1-[4-[methyl(3-methylbutyl)amino]phenyl]propan-1-ol
CID 114066804
3-[ethyl(2-methylpropyl)amino]-1-(2-methylphenyl)propan-1-ol
CID 62624194
1-(4-butan-2-ylphenyl)-2-[cyclohexyl(methyl)amino]ethanol
CID 82217010
3-(dimethylamino)-1-(4-methylphenyl)propan-1-ol
CID 13013916
1-(1-bromo-4-methylpentyl)-4-butan-2-ylbenzene
CID 63438719
3-[ethyl(propyl)amino]-1-(4-fluorophenyl)propan-1-ol
CID 55099258

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methylpropyl)amino]-1-(4-butan-2-ylphenyl)propan-1-ol?
The IUPAC name of 3-[bis(2-methylpropyl)amino]-1-(4-butan-2-ylphenyl)propan-1-ol (CID 110830722) is 3-[bis(2-methylpropyl)amino]-1-(4-butan-2-ylphenyl)propan-1-ol.
What is the SMILES notation for 3-[bis(2-methylpropyl)amino]-1-(4-butan-2-ylphenyl)propan-1-ol?
The canonical SMILES for 3-[bis(2-methylpropyl)amino]-1-(4-butan-2-ylphenyl)propan-1-ol is CCC(C)c1ccc(C(O)CCN(CC(C)C)CC(C)C)cc1.
What is the InChIKey of 3-[bis(2-methylpropyl)amino]-1-(4-butan-2-ylphenyl)propan-1-ol?
The InChIKey is SBIVXBMXFRTOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO/c1-7-18(6)19-8-10-20(11-9-19)21(23)12-13-22(14-16(2)3)15-17(4)5/h8-11,16-18,21,23H,7,12-15H2,1-6H3.
What are the key properties of 3-[bis(2-methylpropyl)amino]-1-(4-butan-2-ylphenyl)propan-1-ol?
3-[bis(2-methylpropyl)amino]-1-(4-butan-2-ylphenyl)propan-1-ol has a molecular weight of 319.53 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methylpropyl)amino]-1-(4-butan-2-ylphenyl)propan-1-ol is sourced from PubChem (CID 110830722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).