1-amino-3-[5,5-dimethylhexyl(ethyl)amino]propan-2-ol

C13H30N2O — CID 58761117

IUPAC1-amino-3-[5,5-dimethylhexyl(ethyl)amino]propan-2-ol
SMILESCCN(CCCCC(C)(C)C)CC(O)CN
InChIInChI=1S/C13H30N2O/c1-5-15(11-12(16)10-14)9-7-6-8-13(2,3)4/h12,16H,5-11,14H2,1-4H3
InChIKeyQBCBSJCMUBCVTH-UHFFFAOYSA-N
MW230.40 g/mol
LogP1.84
Rot. Bonds8

About 1-amino-3-[5,5-dimethylhexyl(ethyl)amino]propan-2-ol

1-amino-3-[5,5-dimethylhexyl(ethyl)amino]propan-2-ol (PubChem CID 58761117) has the molecular formula C13H30N2O and a molecular weight of 230.40 g/mol. Its IUPAC name is 1-amino-3-[5,5-dimethylhexyl(ethyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-amino-3-[5,5-dimethylhexyl(ethyl)amino]propan-2-ol
PubChem CID58761117
Molecular FormulaC13H30N2O
Molecular Weight230.40 g/mol
Exact Mass230.24
IUPAC Name1-amino-3-[5,5-dimethylhexyl(ethyl)amino]propan-2-ol
SMILESCCN(CCCCC(C)(C)C)CC(O)CN
InChIInChI=1S/C13H30N2O/c1-5-15(11-12(16)10-14)9-7-6-8-13(2,3)4/h12,16H,5-11,14H2,1-4H3
InChIKeyQBCBSJCMUBCVTH-UHFFFAOYSA-N
XLogP1.84
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.40
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-amino-3-[5,5-dimethylhexyl(ethyl)amino]propan-2-ol?
The IUPAC name of 1-amino-3-[5,5-dimethylhexyl(ethyl)amino]propan-2-ol (CID 58761117) is 1-amino-3-[5,5-dimethylhexyl(ethyl)amino]propan-2-ol.
What is the SMILES notation for 1-amino-3-[5,5-dimethylhexyl(ethyl)amino]propan-2-ol?
The canonical SMILES for 1-amino-3-[5,5-dimethylhexyl(ethyl)amino]propan-2-ol is CCN(CCCCC(C)(C)C)CC(O)CN.
What is the InChIKey of 1-amino-3-[5,5-dimethylhexyl(ethyl)amino]propan-2-ol?
The InChIKey is QBCBSJCMUBCVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2O/c1-5-15(11-12(16)10-14)9-7-6-8-13(2,3)4/h12,16H,5-11,14H2,1-4H3.
What are the key properties of 1-amino-3-[5,5-dimethylhexyl(ethyl)amino]propan-2-ol?
1-amino-3-[5,5-dimethylhexyl(ethyl)amino]propan-2-ol has a molecular weight of 230.40 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[5,5-dimethylhexyl(ethyl)amino]propan-2-ol is sourced from PubChem (CID 58761117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).