N-[(5-chloro-2-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine

C12H19ClN2O — CID 4723350

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCOc1ccc(Cl)cc1CNCCN(C)C
InChIInChI=1S/C12H19ClN2O/c1-15(2)7-6-14-9-10-8-11(13)4-5-12(10)16-3/h4-5,8,14H,6-7,9H2,1-3H3
InChIKeyCPPJLRGNEJKAPG-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.00
Rot. Bonds6

About N-[(5-chloro-2-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine

N-[(5-chloro-2-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 4723350) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID4723350
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCOc1ccc(Cl)cc1CNCCN(C)C
InChIInChI=1S/C12H19ClN2O/c1-15(2)7-6-14-9-10-8-11(13)4-5-12(10)16-3/h4-5,8,14H,6-7,9H2,1-3H3
InChIKeyCPPJLRGNEJKAPG-UHFFFAOYSA-N
XLogP2.00
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine (CID 4723350) is N-[(5-chloro-2-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine is COc1ccc(Cl)cc1CNCCN(C)C.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is CPPJLRGNEJKAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-15(2)7-6-14-9-10-8-11(13)4-5-12(10)16-3/h4-5,8,14H,6-7,9H2,1-3H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine?
N-[(5-chloro-2-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 242.75 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 4723350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).