N-buta-2,3-dienyl-4-chloro-N-ethylaniline

C12H14ClN — CID 11031031

IUPACN-buta-2,3-dienyl-4-chloro-N-ethylaniline
SMILESC=C=CCN(CC)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN/c1-3-5-10-14(4-2)12-8-6-11(13)7-9-12/h5-9H,1,4,10H2,2H3
InChIKeyZNLOBPCBOAYUGP-UHFFFAOYSA-N
MW207.70 g/mol
LogP3.51
Rot. Bonds4

About N-buta-2,3-dienyl-4-chloro-N-ethylaniline

N-buta-2,3-dienyl-4-chloro-N-ethylaniline (PubChem CID 11031031) has the molecular formula C12H14ClN and a molecular weight of 207.70 g/mol. Its IUPAC name is N-buta-2,3-dienyl-4-chloro-N-ethylaniline.

Molecular Properties

Compound NameN-buta-2,3-dienyl-4-chloro-N-ethylaniline
PubChem CID11031031
Molecular FormulaC12H14ClN
Molecular Weight207.70 g/mol
Exact Mass207.08
IUPAC NameN-buta-2,3-dienyl-4-chloro-N-ethylaniline
SMILESC=C=CCN(CC)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN/c1-3-5-10-14(4-2)12-8-6-11(13)7-9-12/h5-9H,1,4,10H2,2H3
InChIKeyZNLOBPCBOAYUGP-UHFFFAOYSA-N
XLogP3.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-buta-2,3-dienyl-4-chloro-N-ethylaniline?
The IUPAC name of N-buta-2,3-dienyl-4-chloro-N-ethylaniline (CID 11031031) is N-buta-2,3-dienyl-4-chloro-N-ethylaniline.
What is the SMILES notation for N-buta-2,3-dienyl-4-chloro-N-ethylaniline?
The canonical SMILES for N-buta-2,3-dienyl-4-chloro-N-ethylaniline is C=C=CCN(CC)c1ccc(Cl)cc1.
What is the InChIKey of N-buta-2,3-dienyl-4-chloro-N-ethylaniline?
The InChIKey is ZNLOBPCBOAYUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN/c1-3-5-10-14(4-2)12-8-6-11(13)7-9-12/h5-9H,1,4,10H2,2H3.
What are the key properties of N-buta-2,3-dienyl-4-chloro-N-ethylaniline?
N-buta-2,3-dienyl-4-chloro-N-ethylaniline has a molecular weight of 207.70 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-2,3-dienyl-4-chloro-N-ethylaniline is sourced from PubChem (CID 11031031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).