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

C18H29ClN2 — CID 63503142

IUPACN'-[1-(3-chlorophenyl)ethyl]-N-(cyclohexylmethyl)-N'-methylethane-1,2-diamine
SMILESCC(c1cccc(Cl)c1)N(C)CCNCC1CCCCC1
InChIInChI=1S/C18H29ClN2/c1-15(17-9-6-10-18(19)13-17)21(2)12-11-20-14-16-7-4-3-5-8-16/h6,9-10,13,15-16,20H,3-5,7-8,11-12,14H2,1-2H3
InChIKeyUFPBEAAQWSLJLF-UHFFFAOYSA-N
MW308.90 g/mol
LogP4.50
Rot. Bonds7

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

N'-[1-(3-chlorophenyl)ethyl]-N-(cyclohexylmethyl)-N'-methylethane-1,2-diamine (PubChem CID 63503142) has the molecular formula C18H29ClN2 and a molecular weight of 308.90 g/mol. Its IUPAC name is N'-[1-(3-chlorophenyl)ethyl]-N-(cyclohexylmethyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-(3-chlorophenyl)ethyl]-N-(cyclohexylmethyl)-N'-methylethane-1,2-diamine
PubChem CID63503142
Molecular FormulaC18H29ClN2
Molecular Weight308.90 g/mol
Exact Mass308.20
IUPAC NameN'-[1-(3-chlorophenyl)ethyl]-N-(cyclohexylmethyl)-N'-methylethane-1,2-diamine
SMILESCC(c1cccc(Cl)c1)N(C)CCNCC1CCCCC1
InChIInChI=1S/C18H29ClN2/c1-15(17-9-6-10-18(19)13-17)21(2)12-11-20-14-16-7-4-3-5-8-16/h6,9-10,13,15-16,20H,3-5,7-8,11-12,14H2,1-2H3
InChIKeyUFPBEAAQWSLJLF-UHFFFAOYSA-N
XLogP4.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.90
LogP ≤ 54.50
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-(3,3-dimethylbutyl)-N'-methylethane-1,2-diamine
CID 63503143
(1S)-1-(3-chlorophenyl)-N-(cyclopentylmethyl)ethanamine
CID 81366631
N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 62985460
N-(cyclooctylmethyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 114207737
1-(3-chlorophenyl)-N-[2-(1,3-dioxan-2-yl)ethyl]-N-methylethanamine
CID 66472315
N'-[1-(3-chlorophenyl)ethyl]-N'-methyl-N-(4-methylphenyl)ethane-1,2-diamine
CID 63503138
1-(3-chlorophenyl)-N-methyl-N-(piperidin-3-ylmethyl)ethanamine;hydrochloride
CID 119930141
1-(3-chlorophenyl)-N-methyl-N-(2-piperidin-4-ylsulfanylethyl)ethanamine
CID 114628582
trans-(1S,2S)-2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]cyclohexan-1-ol
CID 93419082
4-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylbutan-2-ol
CID 79326810
trans-(1S,2S)-2-[1-(3-chlorophenyl)ethylamino]cyclohexan-1-ol
CID 104956148
2-[1-(3-chlorophenyl)ethyl-methylamino]cyclohexan-1-ol
CID 62980621

Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-chlorophenyl)ethyl]-N-(cyclohexylmethyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[1-(3-chlorophenyl)ethyl]-N-(cyclohexylmethyl)-N'-methylethane-1,2-diamine (CID 63503142) is N'-[1-(3-chlorophenyl)ethyl]-N-(cyclohexylmethyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[1-(3-chlorophenyl)ethyl]-N-(cyclohexylmethyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[1-(3-chlorophenyl)ethyl]-N-(cyclohexylmethyl)-N'-methylethane-1,2-diamine is CC(c1cccc(Cl)c1)N(C)CCNCC1CCCCC1.
What is the InChIKey of N'-[1-(3-chlorophenyl)ethyl]-N-(cyclohexylmethyl)-N'-methylethane-1,2-diamine?
The InChIKey is UFPBEAAQWSLJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2/c1-15(17-9-6-10-18(19)13-17)21(2)12-11-20-14-16-7-4-3-5-8-16/h6,9-10,13,15-16,20H,3-5,7-8,11-12,14H2,1-2H3.
What are the key properties of N'-[1-(3-chlorophenyl)ethyl]-N-(cyclohexylmethyl)-N'-methylethane-1,2-diamine?
N'-[1-(3-chlorophenyl)ethyl]-N-(cyclohexylmethyl)-N'-methylethane-1,2-diamine has a molecular weight of 308.90 g/mol, XLogP of 4.50, 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-(cyclohexylmethyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 63503142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).