N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]-2,2-dimethylpropanamide

C14H20ClN3O — CID 169365950

IUPACN-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]-2,2-dimethylpropanamide
SMILESCc1cc(/N=C(/N)CCl)ccc1NC(=O)C(C)(C)C
InChIInChI=1S/C14H20ClN3O/c1-9-7-10(17-12(16)8-15)5-6-11(9)18-13(19)14(2,3)4/h5-7H,8H2,1-4H3,(H2,16,17)(H,18,19)
InChIKeyJSQVRJBZFWAJTF-UHFFFAOYSA-N
MW281.79 g/mol
LogP3.21
Rot. Bonds3

About N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]-2,2-dimethylpropanamide

N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]-2,2-dimethylpropanamide (PubChem CID 169365950) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]-2,2-dimethylpropanamide
PubChem CID169365950
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC NameN-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]-2,2-dimethylpropanamide
SMILESCc1cc(/N=C(/N)CCl)ccc1NC(=O)C(C)(C)C
InChIInChI=1S/C14H20ClN3O/c1-9-7-10(17-12(16)8-15)5-6-11(9)18-13(19)14(2,3)4/h5-7H,8H2,1-4H3,(H2,16,17)(H,18,19)
InChIKeyJSQVRJBZFWAJTF-UHFFFAOYSA-N
XLogP3.21
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]butanamide
CID 169367399
2-chloro-N'-(4-fluoro-3-methylphenyl)ethanimidamide
CID 169364929
N-[4-[(1-amino-2-chloroethylidene)amino]-2-chlorophenyl]propanamide
CID 169367851
tert-butyl N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]carbamate
CID 169367085
ethyl 4-(2,2-dimethylpropanoylamino)-3-methylbenzoate
CID 99771150
2-chloro-N'-[4-(3,4-dimethylbenzoyl)phenyl]ethanimidamide
CID 169368563
N-[5-[(1-amino-2-chloroethylidene)amino]-2-fluorophenyl]-2-methylpropanamide
CID 169367913
4-(2,2-dimethylpropanoylamino)-N,3-dimethylbenzamide
CID 61215739
5-[(1-amino-2-chloroethylidene)amino]-2-(dimethylamino)benzamide
CID 169367761
4-[(3-chloro-2,2-dimethylpropanoyl)amino]-3-methylbenzoic acid
CID 55245426
2-chloro-N'-[4-(2,2-dimethylpropoxy)phenyl]ethanimidamide
CID 169368507
5-[(1-amino-2-chloroethylidene)amino]-2-chloro-N-ethylbenzamide
CID 169365669

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]-2,2-dimethylpropanamide (CID 169365950) is N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]-2,2-dimethylpropanamide is Cc1cc(/N=C(/N)CCl)ccc1NC(=O)C(C)(C)C.
What is the InChIKey of N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]-2,2-dimethylpropanamide?
The InChIKey is JSQVRJBZFWAJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-9-7-10(17-12(16)8-15)5-6-11(9)18-13(19)14(2,3)4/h5-7H,8H2,1-4H3,(H2,16,17)(H,18,19).
What are the key properties of N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]-2,2-dimethylpropanamide?
N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]-2,2-dimethylpropanamide has a molecular weight of 281.79 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-amino-2-chloroethylidene)amino]-2-methylphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 169365950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).