1-[(2-hydroxy-4,4-dimethylpentyl)-[2-[2-[(2-hydroxy-3-methylbutyl)amino]ethyl-methylamino]ethyl]amino]-4,4-dimethylpentan-2-ol

C24H53N3O3 — CID 90865599

IUPAC1-[(2-hydroxy-4,4-dimethylpentyl)-[2-[2-[(2-hydroxy-3-methylbutyl)amino]ethyl-methylamino]ethyl]amino]-4,4-dimethylpentan-2-ol
SMILESCC(C)C(O)CNCCN(C)CCN(CC(O)CC(C)(C)C)CC(O)CC(C)(C)C
InChIInChI=1S/C24H53N3O3/c1-19(2)22(30)16-25-10-11-26(9)12-13-27(17-20(28)14-23(3,4)5)18-21(29)15-24(6,7)8/h19-22,25,28-30H,10-18H2,1-9H3
InChIKeyWUURZUHDTWZJCW-UHFFFAOYSA-N
MW431.71 g/mol
LogP2.42
Rot. Bonds15

About 1-[(2-hydroxy-4,4-dimethylpentyl)-[2-[2-[(2-hydroxy-3-methylbutyl)amino]ethyl-methylamino]ethyl]amino]-4,4-dimethylpentan-2-ol

1-[(2-hydroxy-4,4-dimethylpentyl)-[2-[2-[(2-hydroxy-3-methylbutyl)amino]ethyl-methylamino]ethyl]amino]-4,4-dimethylpentan-2-ol (PubChem CID 90865599) has the molecular formula C24H53N3O3 and a molecular weight of 431.71 g/mol. Its IUPAC name is 1-[(2-hydroxy-4,4-dimethylpentyl)-[2-[2-[(2-hydroxy-3-methylbutyl)amino]ethyl-methylamino]ethyl]amino]-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-[(2-hydroxy-4,4-dimethylpentyl)-[2-[2-[(2-hydroxy-3-methylbutyl)amino]ethyl-methylamino]ethyl]amino]-4,4-dimethylpentan-2-ol
PubChem CID90865599
Molecular FormulaC24H53N3O3
Molecular Weight431.71 g/mol
Exact Mass431.41
IUPAC Name1-[(2-hydroxy-4,4-dimethylpentyl)-[2-[2-[(2-hydroxy-3-methylbutyl)amino]ethyl-methylamino]ethyl]amino]-4,4-dimethylpentan-2-ol
SMILESCC(C)C(O)CNCCN(C)CCN(CC(O)CC(C)(C)C)CC(O)CC(C)(C)C
InChIInChI=1S/C24H53N3O3/c1-19(2)22(30)16-25-10-11-26(9)12-13-27(17-20(28)14-23(3,4)5)18-21(29)15-24(6,7)8/h19-22,25,28-30H,10-18H2,1-9H3
InChIKeyWUURZUHDTWZJCW-UHFFFAOYSA-N
XLogP2.42
TPSA79.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.71
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 1-[(2-hydroxy-4,4-dimethylpentyl)-[2-[2-[(2-hydroxy-3-methylbutyl)amino]ethyl-methylamino]ethyl]amino]-4,4-dimethylpentan-2-ol?
The IUPAC name of 1-[(2-hydroxy-4,4-dimethylpentyl)-[2-[2-[(2-hydroxy-3-methylbutyl)amino]ethyl-methylamino]ethyl]amino]-4,4-dimethylpentan-2-ol (CID 90865599) is 1-[(2-hydroxy-4,4-dimethylpentyl)-[2-[2-[(2-hydroxy-3-methylbutyl)amino]ethyl-methylamino]ethyl]amino]-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-[(2-hydroxy-4,4-dimethylpentyl)-[2-[2-[(2-hydroxy-3-methylbutyl)amino]ethyl-methylamino]ethyl]amino]-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1-[(2-hydroxy-4,4-dimethylpentyl)-[2-[2-[(2-hydroxy-3-methylbutyl)amino]ethyl-methylamino]ethyl]amino]-4,4-dimethylpentan-2-ol is CC(C)C(O)CNCCN(C)CCN(CC(O)CC(C)(C)C)CC(O)CC(C)(C)C.
What is the InChIKey of 1-[(2-hydroxy-4,4-dimethylpentyl)-[2-[2-[(2-hydroxy-3-methylbutyl)amino]ethyl-methylamino]ethyl]amino]-4,4-dimethylpentan-2-ol?
The InChIKey is WUURZUHDTWZJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H53N3O3/c1-19(2)22(30)16-25-10-11-26(9)12-13-27(17-20(28)14-23(3,4)5)18-21(29)15-24(6,7)8/h19-22,25,28-30H,10-18H2,1-9H3.
What are the key properties of 1-[(2-hydroxy-4,4-dimethylpentyl)-[2-[2-[(2-hydroxy-3-methylbutyl)amino]ethyl-methylamino]ethyl]amino]-4,4-dimethylpentan-2-ol?
1-[(2-hydroxy-4,4-dimethylpentyl)-[2-[2-[(2-hydroxy-3-methylbutyl)amino]ethyl-methylamino]ethyl]amino]-4,4-dimethylpentan-2-ol has a molecular weight of 431.71 g/mol, XLogP of 2.42, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-4,4-dimethylpentyl)-[2-[2-[(2-hydroxy-3-methylbutyl)amino]ethyl-methylamino]ethyl]amino]-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 90865599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).