(3-chloro-4-methylphenyl)-methylcyanamide

C9H9ClN2 — CID 117029380

IUPAC(3-chloro-4-methylphenyl)-methylcyanamide
SMILESCc1ccc(N(C)C#N)cc1Cl
InChIInChI=1S/C9H9ClN2/c1-7-3-4-8(5-9(7)10)12(2)6-11/h3-5H,1-2H3
InChIKeyBGDUPLXDVREQRE-UHFFFAOYSA-N
MW180.64 g/mol
LogP2.57
Rot. Bonds1

About (3-chloro-4-methylphenyl)-methylcyanamide

(3-chloro-4-methylphenyl)-methylcyanamide (PubChem CID 117029380) has the molecular formula C9H9ClN2 and a molecular weight of 180.64 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)-methylcyanamide.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)-methylcyanamide
PubChem CID117029380
Molecular FormulaC9H9ClN2
Molecular Weight180.64 g/mol
Exact Mass180.05
IUPAC Name(3-chloro-4-methylphenyl)-methylcyanamide
SMILESCc1ccc(N(C)C#N)cc1Cl
InChIInChI=1S/C9H9ClN2/c1-7-3-4-8(5-9(7)10)12(2)6-11/h3-5H,1-2H3
InChIKeyBGDUPLXDVREQRE-UHFFFAOYSA-N
XLogP2.57
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.64
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N,N,4-trimethylaniline
CID 12637287
2-(3-chloro-N,4-dimethylanilino)acetonitrile
CID 82112115
1-(3-chloro-N,4-dimethylanilino)ethanol
CID 70441913
N'-(3-chloro-4-methylphenyl)-N'-methylethane-1,2-diamine
CID 28772652
(2-chloro-5-methylphenyl)-methylcyanamide
CID 10654977
4-(3-chloro-N,4-dimethylanilino)benzoic acid
CID 150399122
2-(3-chloro-N,4-dimethylanilino)propanoic acid
CID 133150351
2-[3-chloro-N-(2-cyanoethyl)-4-methylanilino]-N-methoxy-N-methylacetamide
CID 166403026
3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid
CID 82318524
2-chloro-2-(3-chloro-4-methylphenyl)acetonitrile
CID 106818229
N-[3-(aminomethyl)phenyl]-3-chloro-N,4-dimethylaniline
CID 117029123
(3-chloro-4-methylphenyl)-[4-(dimethylamino)phenyl]methanone
CID 103693754

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)-methylcyanamide?
The IUPAC name of (3-chloro-4-methylphenyl)-methylcyanamide (CID 117029380) is (3-chloro-4-methylphenyl)-methylcyanamide.
What is the SMILES notation for (3-chloro-4-methylphenyl)-methylcyanamide?
The canonical SMILES for (3-chloro-4-methylphenyl)-methylcyanamide is Cc1ccc(N(C)C#N)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl)-methylcyanamide?
The InChIKey is BGDUPLXDVREQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2/c1-7-3-4-8(5-9(7)10)12(2)6-11/h3-5H,1-2H3.
What are the key properties of (3-chloro-4-methylphenyl)-methylcyanamide?
(3-chloro-4-methylphenyl)-methylcyanamide has a molecular weight of 180.64 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)-methylcyanamide is sourced from PubChem (CID 117029380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).