N-benzyl-N-methylbuta-2,3-dien-1-amine

C12H15N — CID 28005

IUPACN-benzyl-N-methylbuta-2,3-dien-1-amine
SMILESC=C=CCN(C)Cc1ccccc1
InChIInChI=1S/C12H15N/c1-3-4-10-13(2)11-12-8-6-5-7-9-12/h4-9H,1,10-11H2,2H3
InChIKeyPQOJGRQWTLRKFM-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.46
Rot. Bonds4

About N-benzyl-N-methylbuta-2,3-dien-1-amine

N-benzyl-N-methylbuta-2,3-dien-1-amine (PubChem CID 28005) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is N-benzyl-N-methylbuta-2,3-dien-1-amine.

Molecular Properties

Compound NameN-benzyl-N-methylbuta-2,3-dien-1-amine
PubChem CID28005
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC NameN-benzyl-N-methylbuta-2,3-dien-1-amine
SMILESC=C=CCN(C)Cc1ccccc1
InChIInChI=1S/C12H15N/c1-3-4-10-13(2)11-12-8-6-5-7-9-12/h4-9H,1,10-11H2,2H3
InChIKeyPQOJGRQWTLRKFM-UHFFFAOYSA-N
XLogP2.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methylbuta-2,3-dien-1-amine?
The IUPAC name of N-benzyl-N-methylbuta-2,3-dien-1-amine (CID 28005) is N-benzyl-N-methylbuta-2,3-dien-1-amine.
What is the SMILES notation for N-benzyl-N-methylbuta-2,3-dien-1-amine?
The canonical SMILES for N-benzyl-N-methylbuta-2,3-dien-1-amine is C=C=CCN(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-methylbuta-2,3-dien-1-amine?
The InChIKey is PQOJGRQWTLRKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-3-4-10-13(2)11-12-8-6-5-7-9-12/h4-9H,1,10-11H2,2H3.
What are the key properties of N-benzyl-N-methylbuta-2,3-dien-1-amine?
N-benzyl-N-methylbuta-2,3-dien-1-amine has a molecular weight of 173.26 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methylbuta-2,3-dien-1-amine is sourced from PubChem (CID 28005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).