N'-(5-chloro-2-methoxy-4-methylphenyl)methanediamine

C9H13ClN2O — CID 115225402

IUPACN'-(5-chloro-2-methoxy-4-methylphenyl)methanediamine
SMILESCOc1cc(C)c(Cl)cc1NCN
InChIInChI=1S/C9H13ClN2O/c1-6-3-9(13-2)8(12-5-11)4-7(6)10/h3-4,12H,5,11H2,1-2H3
InChIKeyRUCOTQCKMBVEQS-UHFFFAOYSA-N
MW200.67 g/mol
LogP1.99
Rot. Bonds3

About N'-(5-chloro-2-methoxy-4-methylphenyl)methanediamine

N'-(5-chloro-2-methoxy-4-methylphenyl)methanediamine (PubChem CID 115225402) has the molecular formula C9H13ClN2O and a molecular weight of 200.67 g/mol. Its IUPAC name is N'-(5-chloro-2-methoxy-4-methylphenyl)methanediamine.

Molecular Properties

Compound NameN'-(5-chloro-2-methoxy-4-methylphenyl)methanediamine
PubChem CID115225402
Molecular FormulaC9H13ClN2O
Molecular Weight200.67 g/mol
Exact Mass200.07
IUPAC NameN'-(5-chloro-2-methoxy-4-methylphenyl)methanediamine
SMILESCOc1cc(C)c(Cl)cc1NCN
InChIInChI=1S/C9H13ClN2O/c1-6-3-9(13-2)8(12-5-11)4-7(6)10/h3-4,12H,5,11H2,1-2H3
InChIKeyRUCOTQCKMBVEQS-UHFFFAOYSA-N
XLogP1.99
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.67
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-(5-chloro-2-methoxy-4-methylphenyl)-2,2-dimethylpropane-1,3-diamine
CID 115199799
3-(5-chloro-2-methoxy-4-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135121
5-chloro-2-methoxy-4-methyl-N-propan-2-ylaniline
CID 82492751
3-amino-N-(5-chloro-2-methoxy-4-methylphenyl)-2-methylpropanamide
CID 115153476
N'-(4-methoxy-2,3,6-trimethylphenyl)methanediamine
CID 115225481
1-[(5-chloro-2-methoxy-4-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245026
3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
CID 43082744
4-chloro-N-(2-ethoxyethyl)-2-methoxy-5-methylaniline
CID 43387882
N-(5-chloro-2-methoxy-4-methylphenyl)-2-hydroxy-2-methylpropanamide
CID 115178540
2,6-dibromo-4-[(4-chloro-2-methoxy-5-methylanilino)methyl]phenol
CID 107740442
N-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline
CID 115214578
4-chloro-2-methoxy-5-methyl-N-(3-methylbut-3-enyl)aniline
CID 114471885

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-methoxy-4-methylphenyl)methanediamine?
The IUPAC name of N'-(5-chloro-2-methoxy-4-methylphenyl)methanediamine (CID 115225402) is N'-(5-chloro-2-methoxy-4-methylphenyl)methanediamine.
What is the SMILES notation for N'-(5-chloro-2-methoxy-4-methylphenyl)methanediamine?
The canonical SMILES for N'-(5-chloro-2-methoxy-4-methylphenyl)methanediamine is COc1cc(C)c(Cl)cc1NCN.
What is the InChIKey of N'-(5-chloro-2-methoxy-4-methylphenyl)methanediamine?
The InChIKey is RUCOTQCKMBVEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O/c1-6-3-9(13-2)8(12-5-11)4-7(6)10/h3-4,12H,5,11H2,1-2H3.
What are the key properties of N'-(5-chloro-2-methoxy-4-methylphenyl)methanediamine?
N'-(5-chloro-2-methoxy-4-methylphenyl)methanediamine has a molecular weight of 200.67 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-methoxy-4-methylphenyl)methanediamine is sourced from PubChem (CID 115225402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).