N-[(4-chloro-2-methylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine

C13H21ClN2 — CID 104854071

IUPACN-[(4-chloro-2-methylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
SMILESCCN(C)CCNCc1ccc(Cl)cc1C
InChIInChI=1S/C13H21ClN2/c1-4-16(3)8-7-15-10-12-5-6-13(14)9-11(12)2/h5-6,9,15H,4,7-8,10H2,1-3H3
InChIKeyBCWDHXIJDCQNDZ-UHFFFAOYSA-N
MW240.78 g/mol
LogP2.69
Rot. Bonds6

About N-[(4-chloro-2-methylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine

N-[(4-chloro-2-methylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine (PubChem CID 104854071) has the molecular formula C13H21ClN2 and a molecular weight of 240.78 g/mol. Its IUPAC name is N-[(4-chloro-2-methylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-chloro-2-methylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
PubChem CID104854071
Molecular FormulaC13H21ClN2
Molecular Weight240.78 g/mol
Exact Mass240.14
IUPAC NameN-[(4-chloro-2-methylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
SMILESCCN(C)CCNCc1ccc(Cl)cc1C
InChIInChI=1S/C13H21ClN2/c1-4-16(3)8-7-15-10-12-5-6-13(14)9-11(12)2/h5-6,9,15H,4,7-8,10H2,1-3H3
InChIKeyBCWDHXIJDCQNDZ-UHFFFAOYSA-N
XLogP2.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile
CID 114480256
N-[(2,4-dichlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 4720305
2-[(4-chloro-2-methylphenyl)methylamino]-N,N-diethylacetamide
CID 104854061
3-[(4-chloro-2-methylphenyl)methylamino]propan-1-ol
CID 104853816
N-[(2-chloro-4-nitrophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 62636775
1-(4-chloro-2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 104853852
N-[(2-bromo-4-chlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 81495683
N-[(3-chloro-2-fluorophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 115695900
2-(4-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]acetamide
CID 67968231
3-[(4-chloro-2-methylphenyl)methylamino]propane-1-sulfonamide
CID 114075417
N-[(4-chloro-2-methylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106427292
N'-[5-chloro-2-(propylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 114851389

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine?
The IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine (CID 104854071) is N-[(4-chloro-2-methylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-[(4-chloro-2-methylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N-[(4-chloro-2-methylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine is CCN(C)CCNCc1ccc(Cl)cc1C.
What is the InChIKey of N-[(4-chloro-2-methylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine?
The InChIKey is BCWDHXIJDCQNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2/c1-4-16(3)8-7-15-10-12-5-6-13(14)9-11(12)2/h5-6,9,15H,4,7-8,10H2,1-3H3.
What are the key properties of N-[(4-chloro-2-methylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine?
N-[(4-chloro-2-methylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine has a molecular weight of 240.78 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-methylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 104854071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).