N'-[1-(3-chlorophenyl)ethyl]-N-(3,3-dimethylbutyl)-N'-methylethane-1,2-diamine

C17H29ClN2 — CID 63503143

IUPACN'-[1-(3-chlorophenyl)ethyl]-N-(3,3-dimethylbutyl)-N'-methylethane-1,2-diamine
SMILESCC(c1cccc(Cl)c1)N(C)CCNCCC(C)(C)C
InChIInChI=1S/C17H29ClN2/c1-14(15-7-6-8-16(18)13-15)20(5)12-11-19-10-9-17(2,3)4/h6-8,13-14,19H,9-12H2,1-5H3
InChIKeyXNUKXCNGLDWXOA-UHFFFAOYSA-N
MW296.89 g/mol
LogP4.36
Rot. Bonds7

About N'-[1-(3-chlorophenyl)ethyl]-N-(3,3-dimethylbutyl)-N'-methylethane-1,2-diamine

N'-[1-(3-chlorophenyl)ethyl]-N-(3,3-dimethylbutyl)-N'-methylethane-1,2-diamine (PubChem CID 63503143) has the molecular formula C17H29ClN2 and a molecular weight of 296.89 g/mol. Its IUPAC name is N'-[1-(3-chlorophenyl)ethyl]-N-(3,3-dimethylbutyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-(3-chlorophenyl)ethyl]-N-(3,3-dimethylbutyl)-N'-methylethane-1,2-diamine
PubChem CID63503143
Molecular FormulaC17H29ClN2
Molecular Weight296.89 g/mol
Exact Mass296.20
IUPAC NameN'-[1-(3-chlorophenyl)ethyl]-N-(3,3-dimethylbutyl)-N'-methylethane-1,2-diamine
SMILESCC(c1cccc(Cl)c1)N(C)CCNCCC(C)(C)C
InChIInChI=1S/C17H29ClN2/c1-14(15-7-6-8-16(18)13-15)20(5)12-11-19-10-9-17(2,3)4/h6-8,13-14,19H,9-12H2,1-5H3
InChIKeyXNUKXCNGLDWXOA-UHFFFAOYSA-N
XLogP4.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.89
LogP ≤ 54.36
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

N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 62985460
4-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylbutan-2-ol
CID 79326810
N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(4-methylphenyl)ethane-1,2-diamine
CID 63503138
N'-[1-(3-chlorophenyl)ethyl]-N-(cyclohexylmethyl)-N'-methylethane-1,2-diamine
CID 63503142
N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81366429
1-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 62980622
3-[1-(3-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal
CID 62984348
N-[1-(3-chlorophenyl)ethyl]-2-ethyl-N,2-dimethyl-N'-propylpropane-1,3-diamine
CID 63494918
1-(3-chlorophenyl)-N-methyl-N-(2-piperidin-4-ylsulfanylethyl)ethanamine
CID 114628582
4-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethylbutan-2-ol
CID 66455428
1-N-[1-(3-chlorophenyl)ethyl]-1-N,2,2-trimethylbutane-1,3-diamine
CID 66452152
N'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine
CID 62985951

Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-chlorophenyl)ethyl]-N-(3,3-dimethylbutyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[1-(3-chlorophenyl)ethyl]-N-(3,3-dimethylbutyl)-N'-methylethane-1,2-diamine (CID 63503143) is N'-[1-(3-chlorophenyl)ethyl]-N-(3,3-dimethylbutyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[1-(3-chlorophenyl)ethyl]-N-(3,3-dimethylbutyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[1-(3-chlorophenyl)ethyl]-N-(3,3-dimethylbutyl)-N'-methylethane-1,2-diamine is CC(c1cccc(Cl)c1)N(C)CCNCCC(C)(C)C.
What is the InChIKey of N'-[1-(3-chlorophenyl)ethyl]-N-(3,3-dimethylbutyl)-N'-methylethane-1,2-diamine?
The InChIKey is XNUKXCNGLDWXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2/c1-14(15-7-6-8-16(18)13-15)20(5)12-11-19-10-9-17(2,3)4/h6-8,13-14,19H,9-12H2,1-5H3.
What are the key properties of N'-[1-(3-chlorophenyl)ethyl]-N-(3,3-dimethylbutyl)-N'-methylethane-1,2-diamine?
N'-[1-(3-chlorophenyl)ethyl]-N-(3,3-dimethylbutyl)-N'-methylethane-1,2-diamine has a molecular weight of 296.89 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3-chlorophenyl)ethyl]-N-(3,3-dimethylbutyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 63503143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).