N-but-3-en-2-yl-5-chloro-2-methylaniline

C11H14ClN — CID 107906214

IUPACN-but-3-en-2-yl-5-chloro-2-methylaniline
SMILESC=CC(C)Nc1cc(Cl)ccc1C
InChIInChI=1S/C11H14ClN/c1-4-9(3)13-11-7-10(12)6-5-8(11)2/h4-7,9,13H,1H2,2-3H3
InChIKeyXFGVWHWVFIQMCF-UHFFFAOYSA-N
MW195.69 g/mol
LogP3.63
Rot. Bonds3

About N-but-3-en-2-yl-5-chloro-2-methylaniline

N-but-3-en-2-yl-5-chloro-2-methylaniline (PubChem CID 107906214) has the molecular formula C11H14ClN and a molecular weight of 195.69 g/mol. Its IUPAC name is N-but-3-en-2-yl-5-chloro-2-methylaniline.

Molecular Properties

Compound NameN-but-3-en-2-yl-5-chloro-2-methylaniline
PubChem CID107906214
Molecular FormulaC11H14ClN
Molecular Weight195.69 g/mol
Exact Mass195.08
IUPAC NameN-but-3-en-2-yl-5-chloro-2-methylaniline
SMILESC=CC(C)Nc1cc(Cl)ccc1C
InChIInChI=1S/C11H14ClN/c1-4-9(3)13-11-7-10(12)6-5-8(11)2/h4-7,9,13H,1H2,2-3H3
InChIKeyXFGVWHWVFIQMCF-UHFFFAOYSA-N
XLogP3.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-but-3-en-2-yl-5-chloro-2-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)aniline
CID 107907236
5-chloro-2-methyl-N-[1-(4-methylphenyl)ethyl]aniline
CID 43102806
5-chloro-N-(1-methoxypropan-2-yl)-2-methylaniline
CID 62534108
5-chloro-N-(1-methoxypropan-2-yl)-2-methylaniline;hydrochloride
CID 126809410
5-chloro-2-methyl-N-(1-thiophen-2-ylethyl)aniline
CID 43109746
2-[1-(5-chloro-2-methylanilino)ethyl]phenol
CID 43189458
N-but-3-en-2-yl-4-methoxy-2-methylaniline
CID 107906934
5-chloro-2-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 60971531
N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-chloro-2-methylaniline
CID 43755252
5-chloro-2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]aniline
CID 43099949
4-[1-(5-chloro-2-methylanilino)ethyl]benzene-1,3-diol
CID 43189464
2-chloro-N-(5-chloro-2-methylphenyl)prop-2-enamide
CID 131001051

Frequently Asked Questions

What is the IUPAC name of N-but-3-en-2-yl-5-chloro-2-methylaniline?
The IUPAC name of N-but-3-en-2-yl-5-chloro-2-methylaniline (CID 107906214) is N-but-3-en-2-yl-5-chloro-2-methylaniline.
What is the SMILES notation for N-but-3-en-2-yl-5-chloro-2-methylaniline?
The canonical SMILES for N-but-3-en-2-yl-5-chloro-2-methylaniline is C=CC(C)Nc1cc(Cl)ccc1C.
What is the InChIKey of N-but-3-en-2-yl-5-chloro-2-methylaniline?
The InChIKey is XFGVWHWVFIQMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN/c1-4-9(3)13-11-7-10(12)6-5-8(11)2/h4-7,9,13H,1H2,2-3H3.
What are the key properties of N-but-3-en-2-yl-5-chloro-2-methylaniline?
N-but-3-en-2-yl-5-chloro-2-methylaniline has a molecular weight of 195.69 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-en-2-yl-5-chloro-2-methylaniline is sourced from PubChem (CID 107906214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).