N-benzylbuta-2,3-dien-1-amine

C11H13N — CID 12501499

IUPACN-benzylbuta-2,3-dien-1-amine
SMILESC=C=CCNCc1ccccc1
InChIInChI=1S/C11H13N/c1-2-3-9-12-10-11-7-5-4-6-8-11/h3-8,12H,1,9-10H2
InChIKeyXHHLTIGADXPAQU-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.12
Rot. Bonds4

About N-benzylbuta-2,3-dien-1-amine

N-benzylbuta-2,3-dien-1-amine (PubChem CID 12501499) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is N-benzylbuta-2,3-dien-1-amine.

Molecular Properties

Compound NameN-benzylbuta-2,3-dien-1-amine
PubChem CID12501499
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC NameN-benzylbuta-2,3-dien-1-amine
SMILESC=C=CCNCc1ccccc1
InChIInChI=1S/C11H13N/c1-2-3-9-12-10-11-7-5-4-6-8-11/h3-8,12H,1,9-10H2
InChIKeyXHHLTIGADXPAQU-UHFFFAOYSA-N
XLogP2.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.12
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 N-benzylbuta-2,3-dien-1-amine?
The IUPAC name of N-benzylbuta-2,3-dien-1-amine (CID 12501499) is N-benzylbuta-2,3-dien-1-amine.
What is the SMILES notation for N-benzylbuta-2,3-dien-1-amine?
The canonical SMILES for N-benzylbuta-2,3-dien-1-amine is C=C=CCNCc1ccccc1.
What is the InChIKey of N-benzylbuta-2,3-dien-1-amine?
The InChIKey is XHHLTIGADXPAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-2-3-9-12-10-11-7-5-4-6-8-11/h3-8,12H,1,9-10H2.
What are the key properties of N-benzylbuta-2,3-dien-1-amine?
N-benzylbuta-2,3-dien-1-amine has a molecular weight of 159.23 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylbuta-2,3-dien-1-amine is sourced from PubChem (CID 12501499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).