3,3-dimethyl-N-propylbutan-1-amine

C9H21N — CID 21304850

IUPAC3,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNCCC(C)(C)C
InChIInChI=1S/C9H21N/c1-5-7-10-8-6-9(2,3)4/h10H,5-8H2,1-4H3
InChIKeyWWIQARQMNSVSAL-UHFFFAOYSA-N
MW143.27 g/mol
LogP2.42
Rot. Bonds4

About 3,3-dimethyl-N-propylbutan-1-amine

3,3-dimethyl-N-propylbutan-1-amine (PubChem CID 21304850) has the molecular formula C9H21N and a molecular weight of 143.27 g/mol. Its IUPAC name is 3,3-dimethyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-propylbutan-1-amine
PubChem CID21304850
Molecular FormulaC9H21N
Molecular Weight143.27 g/mol
Exact Mass143.17
IUPAC Name3,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNCCC(C)(C)C
InChIInChI=1S/C9H21N/c1-5-7-10-8-6-9(2,3)4/h10H,5-8H2,1-4H3
InChIKeyWWIQARQMNSVSAL-UHFFFAOYSA-N
XLogP2.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3,3-dimethyl-N-propylbutan-1-amine?
The IUPAC name of 3,3-dimethyl-N-propylbutan-1-amine (CID 21304850) is 3,3-dimethyl-N-propylbutan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-propylbutan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-propylbutan-1-amine is CCCNCCC(C)(C)C.
What is the InChIKey of 3,3-dimethyl-N-propylbutan-1-amine?
The InChIKey is WWIQARQMNSVSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N/c1-5-7-10-8-6-9(2,3)4/h10H,5-8H2,1-4H3.
What are the key properties of 3,3-dimethyl-N-propylbutan-1-amine?
3,3-dimethyl-N-propylbutan-1-amine has a molecular weight of 143.27 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-propylbutan-1-amine is sourced from PubChem (CID 21304850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).