4-[bis(11-methyldodecyl)amino]butan-2-ol

C30H63NO — CID 18332303

IUPAC4-[bis(11-methyldodecyl)amino]butan-2-ol
SMILESCC(C)CCCCCCCCCCN(CCCCCCCCCCC(C)C)CCC(C)O
InChIInChI=1S/C30H63NO/c1-28(2)22-18-14-10-6-8-12-16-20-25-31(27-24-30(5)32)26-21-17-13-9-7-11-15-19-23-29(3)4/h28-30,32H,6-27H2,1-5H3
InChIKeyLAJONGAHNBQLFE-UHFFFAOYSA-N
MW453.84 g/mol
LogP9.39
Rot. Bonds25

About 4-[bis(11-methyldodecyl)amino]butan-2-ol

4-[bis(11-methyldodecyl)amino]butan-2-ol (PubChem CID 18332303) has the molecular formula C30H63NO and a molecular weight of 453.84 g/mol. Its IUPAC name is 4-[bis(11-methyldodecyl)amino]butan-2-ol.

Molecular Properties

Compound Name4-[bis(11-methyldodecyl)amino]butan-2-ol
PubChem CID18332303
Molecular FormulaC30H63NO
Molecular Weight453.84 g/mol
Exact Mass453.49
IUPAC Name4-[bis(11-methyldodecyl)amino]butan-2-ol
SMILESCC(C)CCCCCCCCCCN(CCCCCCCCCCC(C)C)CCC(C)O
InChIInChI=1S/C30H63NO/c1-28(2)22-18-14-10-6-8-12-16-20-25-31(27-24-30(5)32)26-21-17-13-9-7-11-15-19-23-29(3)4/h28-30,32H,6-27H2,1-5H3
InChIKeyLAJONGAHNBQLFE-UHFFFAOYSA-N
XLogP9.39
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.84
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(11-methyldodecyl)amino]butan-2-ol?
The IUPAC name of 4-[bis(11-methyldodecyl)amino]butan-2-ol (CID 18332303) is 4-[bis(11-methyldodecyl)amino]butan-2-ol.
What is the SMILES notation for 4-[bis(11-methyldodecyl)amino]butan-2-ol?
The canonical SMILES for 4-[bis(11-methyldodecyl)amino]butan-2-ol is CC(C)CCCCCCCCCCN(CCCCCCCCCCC(C)C)CCC(C)O.
What is the InChIKey of 4-[bis(11-methyldodecyl)amino]butan-2-ol?
The InChIKey is LAJONGAHNBQLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H63NO/c1-28(2)22-18-14-10-6-8-12-16-20-25-31(27-24-30(5)32)26-21-17-13-9-7-11-15-19-23-29(3)4/h28-30,32H,6-27H2,1-5H3.
What are the key properties of 4-[bis(11-methyldodecyl)amino]butan-2-ol?
4-[bis(11-methyldodecyl)amino]butan-2-ol has a molecular weight of 453.84 g/mol, XLogP of 9.39, 25 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(11-methyldodecyl)amino]butan-2-ol is sourced from PubChem (CID 18332303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).