(1E)-N,N,2-trimethylbuta-1,3-dien-1-amine

C7H13N — CID 5324292

IUPAC(1E)-N,N,2-trimethylbuta-1,3-dien-1-amine
SMILESC=C/C(C)=C/N(C)C
InChIInChI=1S/C7H13N/c1-5-7(2)6-8(3)4/h5-6H,1H2,2-4H3/b7-6+
InChIKeyLWYIQUBQKVMOHO-VOTSOKGWSA-N
MW111.19 g/mol
LogP1.64
Rot. Bonds2

About (1E)-N,N,2-trimethylbuta-1,3-dien-1-amine

(1E)-N,N,2-trimethylbuta-1,3-dien-1-amine (PubChem CID 5324292) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is (1E)-N,N,2-trimethylbuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-N,N,2-trimethylbuta-1,3-dien-1-amine
PubChem CID5324292
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name(1E)-N,N,2-trimethylbuta-1,3-dien-1-amine
SMILESC=C/C(C)=C/N(C)C
InChIInChI=1S/C7H13N/c1-5-7(2)6-8(3)4/h5-6H,1H2,2-4H3/b7-6+
InChIKeyLWYIQUBQKVMOHO-VOTSOKGWSA-N
XLogP1.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 51.64
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 (1E)-N,N,2-trimethylbuta-1,3-dien-1-amine?
The IUPAC name of (1E)-N,N,2-trimethylbuta-1,3-dien-1-amine (CID 5324292) is (1E)-N,N,2-trimethylbuta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-N,N,2-trimethylbuta-1,3-dien-1-amine?
The canonical SMILES for (1E)-N,N,2-trimethylbuta-1,3-dien-1-amine is C=C/C(C)=C/N(C)C.
What is the InChIKey of (1E)-N,N,2-trimethylbuta-1,3-dien-1-amine?
The InChIKey is LWYIQUBQKVMOHO-VOTSOKGWSA-N. The full InChI is InChI=1S/C7H13N/c1-5-7(2)6-8(3)4/h5-6H,1H2,2-4H3/b7-6+.
What are the key properties of (1E)-N,N,2-trimethylbuta-1,3-dien-1-amine?
(1E)-N,N,2-trimethylbuta-1,3-dien-1-amine has a molecular weight of 111.19 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N,N,2-trimethylbuta-1,3-dien-1-amine is sourced from PubChem (CID 5324292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).