(2R)-7-(diethylamino)-2-(3,3-dimethylbutyl)heptan-1-ol

C17H37NO — CID 118887579

IUPAC(2R)-7-(diethylamino)-2-(3,3-dimethylbutyl)heptan-1-ol
SMILESCCN(CC)CCCCC[C@@H](CO)CCC(C)(C)C
InChIInChI=1S/C17H37NO/c1-6-18(7-2)14-10-8-9-11-16(15-19)12-13-17(3,4)5/h16,19H,6-15H2,1-5H3/t16-/m1/s1
InChIKeyNBOHARPLKRXWBR-MRXNPFEDSA-N
MW271.49 g/mol
LogP4.32
Rot. Bonds11

About (2R)-7-(diethylamino)-2-(3,3-dimethylbutyl)heptan-1-ol

(2R)-7-(diethylamino)-2-(3,3-dimethylbutyl)heptan-1-ol (PubChem CID 118887579) has the molecular formula C17H37NO and a molecular weight of 271.49 g/mol. Its IUPAC name is (2R)-7-(diethylamino)-2-(3,3-dimethylbutyl)heptan-1-ol.

Molecular Properties

Compound Name(2R)-7-(diethylamino)-2-(3,3-dimethylbutyl)heptan-1-ol
PubChem CID118887579
Molecular FormulaC17H37NO
Molecular Weight271.49 g/mol
Exact Mass271.29
IUPAC Name(2R)-7-(diethylamino)-2-(3,3-dimethylbutyl)heptan-1-ol
SMILESCCN(CC)CCCCC[C@@H](CO)CCC(C)(C)C
InChIInChI=1S/C17H37NO/c1-6-18(7-2)14-10-8-9-11-16(15-19)12-13-17(3,4)5/h16,19H,6-15H2,1-5H3/t16-/m1/s1
InChIKeyNBOHARPLKRXWBR-MRXNPFEDSA-N
XLogP4.32
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.49
LogP ≤ 54.32
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 (2R)-7-(diethylamino)-2-(3,3-dimethylbutyl)heptan-1-ol?
The IUPAC name of (2R)-7-(diethylamino)-2-(3,3-dimethylbutyl)heptan-1-ol (CID 118887579) is (2R)-7-(diethylamino)-2-(3,3-dimethylbutyl)heptan-1-ol.
What is the SMILES notation for (2R)-7-(diethylamino)-2-(3,3-dimethylbutyl)heptan-1-ol?
The canonical SMILES for (2R)-7-(diethylamino)-2-(3,3-dimethylbutyl)heptan-1-ol is CCN(CC)CCCCC[C@@H](CO)CCC(C)(C)C.
What is the InChIKey of (2R)-7-(diethylamino)-2-(3,3-dimethylbutyl)heptan-1-ol?
The InChIKey is NBOHARPLKRXWBR-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H37NO/c1-6-18(7-2)14-10-8-9-11-16(15-19)12-13-17(3,4)5/h16,19H,6-15H2,1-5H3/t16-/m1/s1.
What are the key properties of (2R)-7-(diethylamino)-2-(3,3-dimethylbutyl)heptan-1-ol?
(2R)-7-(diethylamino)-2-(3,3-dimethylbutyl)heptan-1-ol has a molecular weight of 271.49 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-(diethylamino)-2-(3,3-dimethylbutyl)heptan-1-ol is sourced from PubChem (CID 118887579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).