2,3-dimethyl-N-prop-2-ynylbutan-1-amine

C9H17N — CID 64568255

IUPAC2,3-dimethyl-N-prop-2-ynylbutan-1-amine
SMILESC#CCNCC(C)C(C)C
InChIInChI=1S/C9H17N/c1-5-6-10-7-9(4)8(2)3/h1,8-10H,6-7H2,2-4H3
InChIKeyONKLFECQPJZZCU-UHFFFAOYSA-N
MW139.24 g/mol
LogP1.50
Rot. Bonds4

About 2,3-dimethyl-N-prop-2-ynylbutan-1-amine

2,3-dimethyl-N-prop-2-ynylbutan-1-amine (PubChem CID 64568255) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 2,3-dimethyl-N-prop-2-ynylbutan-1-amine.

Molecular Properties

Compound Name2,3-dimethyl-N-prop-2-ynylbutan-1-amine
PubChem CID64568255
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name2,3-dimethyl-N-prop-2-ynylbutan-1-amine
SMILESC#CCNCC(C)C(C)C
InChIInChI=1S/C9H17N/c1-5-6-10-7-9(4)8(2)3/h1,8-10H,6-7H2,2-4H3
InChIKeyONKLFECQPJZZCU-UHFFFAOYSA-N
XLogP1.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-prop-2-ynylbutan-1-amine?
The IUPAC name of 2,3-dimethyl-N-prop-2-ynylbutan-1-amine (CID 64568255) is 2,3-dimethyl-N-prop-2-ynylbutan-1-amine.
What is the SMILES notation for 2,3-dimethyl-N-prop-2-ynylbutan-1-amine?
The canonical SMILES for 2,3-dimethyl-N-prop-2-ynylbutan-1-amine is C#CCNCC(C)C(C)C.
What is the InChIKey of 2,3-dimethyl-N-prop-2-ynylbutan-1-amine?
The InChIKey is ONKLFECQPJZZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-5-6-10-7-9(4)8(2)3/h1,8-10H,6-7H2,2-4H3.
What are the key properties of 2,3-dimethyl-N-prop-2-ynylbutan-1-amine?
2,3-dimethyl-N-prop-2-ynylbutan-1-amine has a molecular weight of 139.24 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-prop-2-ynylbutan-1-amine is sourced from PubChem (CID 64568255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).