N-[3-(chloromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine

C11H17ClN2 — CID 65023741

IUPACN-[3-(chloromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cccc(CCl)c1
InChIInChI=1S/C11H17ClN2/c1-14(2)7-6-13-11-5-3-4-10(8-11)9-12/h3-5,8,13H,6-7,9H2,1-2H3
InChIKeyVLTASSGNUOBXIB-UHFFFAOYSA-N
MW212.72 g/mol
LogP2.40
Rot. Bonds5

About N-[3-(chloromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-(chloromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 65023741) has the molecular formula C11H17ClN2 and a molecular weight of 212.72 g/mol. Its IUPAC name is N-[3-(chloromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-(chloromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID65023741
Molecular FormulaC11H17ClN2
Molecular Weight212.72 g/mol
Exact Mass212.11
IUPAC NameN-[3-(chloromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cccc(CCl)c1
InChIInChI=1S/C11H17ClN2/c1-14(2)7-6-13-11-5-3-4-10(8-11)9-12/h3-5,8,13H,6-7,9H2,1-2H3
InChIKeyVLTASSGNUOBXIB-UHFFFAOYSA-N
XLogP2.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-N-(2,2-difluoroethyl)aniline
CID 65023628
N',N'-dimethyl-N-(3-nitrosophenyl)ethane-1,2-diamine
CID 89305977
3-(chloromethyl)-N-[2-(2-methoxyethoxy)ethyl]aniline
CID 65023623
3-(chloromethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 65446140
N-[(E)-but-2-enyl]-3-(chloromethyl)aniline
CID 107897692
N',N'-dimethyl-N-[3-[(2-methylquinolin-4-yl)methyl]phenyl]ethane-1,2-diamine
CID 59644278
N',N'-dimethyl-N-naphthalen-2-ylethane-1,2-diamine
CID 43401306
3-(chloromethyl)-N-(3-phenoxypropyl)aniline
CID 65024204
3-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103015173
N-[4-(aminomethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
CID 22693559
3-[(dimethylamino)methyl]-N-pentylaniline
CID 43688686
N'-[2-(3-chloroanilino)ethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102997769

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-(chloromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine (CID 65023741) is N-[3-(chloromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-(chloromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-(chloromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1cccc(CCl)c1.
What is the InChIKey of N-[3-(chloromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is VLTASSGNUOBXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2/c1-14(2)7-6-13-11-5-3-4-10(8-11)9-12/h3-5,8,13H,6-7,9H2,1-2H3.
What are the key properties of N-[3-(chloromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine?
N-[3-(chloromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 212.72 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 65023741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).