N-ethyl-3-methylbuta-1,3-dien-1-amine

C7H13N — CID 59957396

IUPACN-ethyl-3-methylbuta-1,3-dien-1-amine
SMILESC=C(C)C=CNCC
InChIInChI=1S/C7H13N/c1-4-8-6-5-7(2)3/h5-6,8H,2,4H2,1,3H3
InChIKeyNIYPYVWROOMEMB-UHFFFAOYSA-N
MW111.19 g/mol
LogP1.69
Rot. Bonds3

About N-ethyl-3-methylbuta-1,3-dien-1-amine

N-ethyl-3-methylbuta-1,3-dien-1-amine (PubChem CID 59957396) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is N-ethyl-3-methylbuta-1,3-dien-1-amine.

Molecular Properties

Compound NameN-ethyl-3-methylbuta-1,3-dien-1-amine
PubChem CID59957396
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC NameN-ethyl-3-methylbuta-1,3-dien-1-amine
SMILESC=C(C)C=CNCC
InChIInChI=1S/C7H13N/c1-4-8-6-5-7(2)3/h5-6,8H,2,4H2,1,3H3
InChIKeyNIYPYVWROOMEMB-UHFFFAOYSA-N
XLogP1.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(+)-2,3-Dihydro-3-methyl-1H-pyrrole
CID 22419314
4-Methyl dihydropyridine
CID 407036
4-methylidene-1H-pyridine
CID 6100702
4-Methyl-1,4-dihydropyridine
CID 11240431
Ethyl propylenamine
CID 11446289
Ethyl(1-propenyl)amine
CID 53718914
Isoprene amine
CID 55285509
1-Amino-3-methylbuta-1,3-diene
CID 57682486
Methylaminopenten
CID 129814450
(1Z)-2-methylbuta-1,3-dien-1-amine
CID 129888072
2-Fluoro-4-methyl-1,2-dihydropyridine
CID 89245132
(2R)-2-fluoro-4-methyl-1,2-dihydropyridine
CID 118478982

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methylbuta-1,3-dien-1-amine?
The IUPAC name of N-ethyl-3-methylbuta-1,3-dien-1-amine (CID 59957396) is N-ethyl-3-methylbuta-1,3-dien-1-amine.
What is the SMILES notation for N-ethyl-3-methylbuta-1,3-dien-1-amine?
The canonical SMILES for N-ethyl-3-methylbuta-1,3-dien-1-amine is C=C(C)C=CNCC.
What is the InChIKey of N-ethyl-3-methylbuta-1,3-dien-1-amine?
The InChIKey is NIYPYVWROOMEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-4-8-6-5-7(2)3/h5-6,8H,2,4H2,1,3H3.
What are the key properties of N-ethyl-3-methylbuta-1,3-dien-1-amine?
N-ethyl-3-methylbuta-1,3-dien-1-amine has a molecular weight of 111.19 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methylbuta-1,3-dien-1-amine is sourced from PubChem (CID 59957396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).