1-[ethyl(heptan-4-yl)amino]propan-1-ol

C12H27NO — CID 88539967

IUPAC1-[ethyl(heptan-4-yl)amino]propan-1-ol
SMILESCCCC(CCC)N(CC)C(O)CC
InChIInChI=1S/C12H27NO/c1-5-9-11(10-6-2)13(8-4)12(14)7-3/h11-12,14H,5-10H2,1-4H3
InChIKeyOCASEKYPZOAPST-UHFFFAOYSA-N
MW201.35 g/mol
LogP3.01
Rot. Bonds8

About 1-[ethyl(heptan-4-yl)amino]propan-1-ol

1-[ethyl(heptan-4-yl)amino]propan-1-ol (PubChem CID 88539967) has the molecular formula C12H27NO and a molecular weight of 201.35 g/mol. Its IUPAC name is 1-[ethyl(heptan-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name1-[ethyl(heptan-4-yl)amino]propan-1-ol
PubChem CID88539967
Molecular FormulaC12H27NO
Molecular Weight201.35 g/mol
Exact Mass201.21
IUPAC Name1-[ethyl(heptan-4-yl)amino]propan-1-ol
SMILESCCCC(CCC)N(CC)C(O)CC
InChIInChI=1S/C12H27NO/c1-5-9-11(10-6-2)13(8-4)12(14)7-3/h11-12,14H,5-10H2,1-4H3
InChIKeyOCASEKYPZOAPST-UHFFFAOYSA-N
XLogP3.01
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[ethyl(heptan-4-yl)amino]propan-1-ol?
The IUPAC name of 1-[ethyl(heptan-4-yl)amino]propan-1-ol (CID 88539967) is 1-[ethyl(heptan-4-yl)amino]propan-1-ol.
What is the SMILES notation for 1-[ethyl(heptan-4-yl)amino]propan-1-ol?
The canonical SMILES for 1-[ethyl(heptan-4-yl)amino]propan-1-ol is CCCC(CCC)N(CC)C(O)CC.
What is the InChIKey of 1-[ethyl(heptan-4-yl)amino]propan-1-ol?
The InChIKey is OCASEKYPZOAPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO/c1-5-9-11(10-6-2)13(8-4)12(14)7-3/h11-12,14H,5-10H2,1-4H3.
What are the key properties of 1-[ethyl(heptan-4-yl)amino]propan-1-ol?
1-[ethyl(heptan-4-yl)amino]propan-1-ol has a molecular weight of 201.35 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl(heptan-4-yl)amino]propan-1-ol is sourced from PubChem (CID 88539967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).