4-[(2-chloroprop-2-enylamino)methyl]-N,N-dimethylaniline

C12H17ClN2 — CID 115574896

IUPAC4-[(2-chloroprop-2-enylamino)methyl]-N,N-dimethylaniline
SMILESC=C(Cl)CNCc1ccc(N(C)C)cc1
InChIInChI=1S/C12H17ClN2/c1-10(13)8-14-9-11-4-6-12(7-5-11)15(2)3/h4-7,14H,1,8-9H2,2-3H3
InChIKeyWZCLYFQEDHGSFR-UHFFFAOYSA-N
MW224.73 g/mol
LogP2.59
Rot. Bonds5

About 4-[(2-chloroprop-2-enylamino)methyl]-N,N-dimethylaniline

4-[(2-chloroprop-2-enylamino)methyl]-N,N-dimethylaniline (PubChem CID 115574896) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 4-[(2-chloroprop-2-enylamino)methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(2-chloroprop-2-enylamino)methyl]-N,N-dimethylaniline
PubChem CID115574896
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name4-[(2-chloroprop-2-enylamino)methyl]-N,N-dimethylaniline
SMILESC=C(Cl)CNCc1ccc(N(C)C)cc1
InChIInChI=1S/C12H17ClN2/c1-10(13)8-14-9-11-4-6-12(7-5-11)15(2)3/h4-7,14H,1,8-9H2,2-3H3
InChIKeyWZCLYFQEDHGSFR-UHFFFAOYSA-N
XLogP2.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-en-1-amine
CID 60702124
N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine
CID 3029601
2-chloro-N-[(4-chloro-3-methylphenyl)methyl]prop-2-en-1-amine
CID 103991295
N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride
CID 3029600
4-[[(2,6-dichlorophenyl)methylamino]methyl]-N,N-dimethylaniline
CID 28538578
4-[[[4-(dimethylamino)phenyl]methylamino]methyl]benzene-1,2,3-triol
CID 103953108
4-[(2-bromoprop-2-enylamino)methyl]-N,N-diethylaniline
CID 115614882
N,N-dimethyl-4-[(pentylamino)methyl]aniline;hydrochloride
CID 17290940
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 9295463
2-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]prop-2-en-1-amine
CID 115645149
2-[[4-(dimethylamino)phenyl]methylamino]ethyl acetate
CID 82533397
trans-(1R,2R)-N-[[4-(dimethylamino)phenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 25344132

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloroprop-2-enylamino)methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(2-chloroprop-2-enylamino)methyl]-N,N-dimethylaniline (CID 115574896) is 4-[(2-chloroprop-2-enylamino)methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(2-chloroprop-2-enylamino)methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(2-chloroprop-2-enylamino)methyl]-N,N-dimethylaniline is C=C(Cl)CNCc1ccc(N(C)C)cc1.
What is the InChIKey of 4-[(2-chloroprop-2-enylamino)methyl]-N,N-dimethylaniline?
The InChIKey is WZCLYFQEDHGSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2/c1-10(13)8-14-9-11-4-6-12(7-5-11)15(2)3/h4-7,14H,1,8-9H2,2-3H3.
What are the key properties of 4-[(2-chloroprop-2-enylamino)methyl]-N,N-dimethylaniline?
4-[(2-chloroprop-2-enylamino)methyl]-N,N-dimethylaniline has a molecular weight of 224.73 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloroprop-2-enylamino)methyl]-N,N-dimethylaniline is sourced from PubChem (CID 115574896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).