3-methyl-N,N-dipropylbuta-1,3-dien-2-amine

C11H21N — CID 138502975

IUPAC3-methyl-N,N-dipropylbuta-1,3-dien-2-amine
SMILESC=C(C)C(=C)N(CCC)CCC
InChIInChI=1S/C11H21N/c1-6-8-12(9-7-2)11(5)10(3)4/h3,5-9H2,1-2,4H3
InChIKeyQEGPKGMSRXNJIK-UHFFFAOYSA-N
MW167.30 g/mol
LogP3.20
Rot. Bonds6

About 3-methyl-N,N-dipropylbuta-1,3-dien-2-amine

3-methyl-N,N-dipropylbuta-1,3-dien-2-amine (PubChem CID 138502975) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is 3-methyl-N,N-dipropylbuta-1,3-dien-2-amine.

Molecular Properties

Compound Name3-methyl-N,N-dipropylbuta-1,3-dien-2-amine
PubChem CID138502975
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name3-methyl-N,N-dipropylbuta-1,3-dien-2-amine
SMILESC=C(C)C(=C)N(CCC)CCC
InChIInChI=1S/C11H21N/c1-6-8-12(9-7-2)11(5)10(3)4/h3,5-9H2,1-2,4H3
InChIKeyQEGPKGMSRXNJIK-UHFFFAOYSA-N
XLogP3.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N,N-dipropylbuta-1,3-dien-2-amine?
The IUPAC name of 3-methyl-N,N-dipropylbuta-1,3-dien-2-amine (CID 138502975) is 3-methyl-N,N-dipropylbuta-1,3-dien-2-amine.
What is the SMILES notation for 3-methyl-N,N-dipropylbuta-1,3-dien-2-amine?
The canonical SMILES for 3-methyl-N,N-dipropylbuta-1,3-dien-2-amine is C=C(C)C(=C)N(CCC)CCC.
What is the InChIKey of 3-methyl-N,N-dipropylbuta-1,3-dien-2-amine?
The InChIKey is QEGPKGMSRXNJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N/c1-6-8-12(9-7-2)11(5)10(3)4/h3,5-9H2,1-2,4H3.
What are the key properties of 3-methyl-N,N-dipropylbuta-1,3-dien-2-amine?
3-methyl-N,N-dipropylbuta-1,3-dien-2-amine has a molecular weight of 167.30 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N,N-dipropylbuta-1,3-dien-2-amine is sourced from PubChem (CID 138502975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).