N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-prop-2-enylethane-1,2-diamine

C14H21ClN2 — CID 62983688

IUPACN'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-prop-2-enylethane-1,2-diamine
SMILESC=CCNCCN(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C14H21ClN2/c1-4-9-16-10-11-17(3)12(2)13-5-7-14(15)8-6-13/h4-8,12,16H,1,9-11H2,2-3H3
InChIKeyILEMLUPGBPRFFH-UHFFFAOYSA-N
MW252.79 g/mol
LogP3.11
Rot. Bonds7

About N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-prop-2-enylethane-1,2-diamine

N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-prop-2-enylethane-1,2-diamine (PubChem CID 62983688) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-prop-2-enylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-prop-2-enylethane-1,2-diamine
PubChem CID62983688
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC NameN'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-prop-2-enylethane-1,2-diamine
SMILESC=CCNCCN(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C14H21ClN2/c1-4-9-16-10-11-17(3)12(2)13-5-7-14(15)8-6-13/h4-8,12,16H,1,9-11H2,2-3H3
InChIKeyILEMLUPGBPRFFH-UHFFFAOYSA-N
XLogP3.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-(4-chlorophenyl)ethyl]-N-ethyl-N'-methylbutane-1,4-diamine
CID 62983848
N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 62984219
N'-[1-(4-chlorophenyl)ethyl]-N-(1-methoxypropan-2-yl)-N'-methylethane-1,2-diamine
CID 62984575
1-(4-chlorophenyl)-3-(prop-2-enylamino)propan-1-ol
CID 112509934
N-(2-bromoethyl)-1-(4-chlorophenyl)-N-methylethanamine
CID 62984148
N'-[1-(4-chlorophenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 62980472
2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylprop-2-en-1-amine
CID 103067829
N-[1-(4-chlorophenyl)ethyl]-N,2,2-trimethyl-N'-propylpropane-1,3-diamine
CID 62984708
1-N-[1-(4-chlorophenyl)ethyl]-1-N,2-N-dimethylpropane-1,2-diamine
CID 62979943
N-[2-(2-aminoethoxy)ethyl]-1-(4-chlorophenyl)-N-methylethanamine
CID 79479688
3-[1-(4-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal
CID 55140473
1-[1-(4-chlorophenyl)ethyl-methylamino]-4,4-dimethylpentan-3-ol
CID 55142601

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-prop-2-enylethane-1,2-diamine?
The IUPAC name of N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-prop-2-enylethane-1,2-diamine (CID 62983688) is N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-prop-2-enylethane-1,2-diamine.
What is the SMILES notation for N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-prop-2-enylethane-1,2-diamine?
The canonical SMILES for N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-prop-2-enylethane-1,2-diamine is C=CCNCCN(C)C(C)c1ccc(Cl)cc1.
What is the InChIKey of N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-prop-2-enylethane-1,2-diamine?
The InChIKey is ILEMLUPGBPRFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2/c1-4-9-16-10-11-17(3)12(2)13-5-7-14(15)8-6-13/h4-8,12,16H,1,9-11H2,2-3H3.
What are the key properties of N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-prop-2-enylethane-1,2-diamine?
N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-prop-2-enylethane-1,2-diamine has a molecular weight of 252.79 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-prop-2-enylethane-1,2-diamine is sourced from PubChem (CID 62983688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).