1-[6-aminohexyl(tert-butyl)amino]-3,3-dimethylbutan-2-one

C16H34N2O — CID 22887982

IUPAC1-[6-aminohexyl(tert-butyl)amino]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CN(CCCCCCN)C(C)(C)C
InChIInChI=1S/C16H34N2O/c1-15(2,3)14(19)13-18(16(4,5)6)12-10-8-7-9-11-17/h7-13,17H2,1-6H3
InChIKeyNTWRUJFQWGPTOB-UHFFFAOYSA-N
MW270.46 g/mol
LogP3.22
Rot. Bonds8

About 1-[6-aminohexyl(tert-butyl)amino]-3,3-dimethylbutan-2-one

1-[6-aminohexyl(tert-butyl)amino]-3,3-dimethylbutan-2-one (PubChem CID 22887982) has the molecular formula C16H34N2O and a molecular weight of 270.46 g/mol. Its IUPAC name is 1-[6-aminohexyl(tert-butyl)amino]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[6-aminohexyl(tert-butyl)amino]-3,3-dimethylbutan-2-one
PubChem CID22887982
Molecular FormulaC16H34N2O
Molecular Weight270.46 g/mol
Exact Mass270.27
IUPAC Name1-[6-aminohexyl(tert-butyl)amino]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CN(CCCCCCN)C(C)(C)C
InChIInChI=1S/C16H34N2O/c1-15(2,3)14(19)13-18(16(4,5)6)12-10-8-7-9-11-17/h7-13,17H2,1-6H3
InChIKeyNTWRUJFQWGPTOB-UHFFFAOYSA-N
XLogP3.22
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
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-[6-aminohexyl(tert-butyl)amino]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[6-aminohexyl(tert-butyl)amino]-3,3-dimethylbutan-2-one (CID 22887982) is 1-[6-aminohexyl(tert-butyl)amino]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[6-aminohexyl(tert-butyl)amino]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[6-aminohexyl(tert-butyl)amino]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CN(CCCCCCN)C(C)(C)C.
What is the InChIKey of 1-[6-aminohexyl(tert-butyl)amino]-3,3-dimethylbutan-2-one?
The InChIKey is NTWRUJFQWGPTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O/c1-15(2,3)14(19)13-18(16(4,5)6)12-10-8-7-9-11-17/h7-13,17H2,1-6H3.
What are the key properties of 1-[6-aminohexyl(tert-butyl)amino]-3,3-dimethylbutan-2-one?
1-[6-aminohexyl(tert-butyl)amino]-3,3-dimethylbutan-2-one has a molecular weight of 270.46 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-aminohexyl(tert-butyl)amino]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 22887982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).