N'-[(4-chlorophenyl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine

C16H21ClN2S — CID 62557056

IUPACN'-[(4-chlorophenyl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
SMILESCN(CCNCCc1cccs1)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2S/c1-19(13-14-4-6-15(17)7-5-14)11-10-18-9-8-16-3-2-12-20-16/h2-7,12,18H,8-11,13H2,1H3
InChIKeySPNMDROLNOTOHA-UHFFFAOYSA-N
MW308.88 g/mol
LogP3.67
Rot. Bonds8

About N'-[(4-chlorophenyl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine

N'-[(4-chlorophenyl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine (PubChem CID 62557056) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is N'-[(4-chlorophenyl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4-chlorophenyl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
PubChem CID62557056
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC NameN'-[(4-chlorophenyl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
SMILESCN(CCNCCc1cccs1)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2S/c1-19(13-14-4-6-15(17)7-5-14)11-10-18-9-8-16-3-2-12-20-16/h2-7,12,18H,8-11,13H2,1H3
InChIKeySPNMDROLNOTOHA-UHFFFAOYSA-N
XLogP3.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 53.67
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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Related Compounds

N'-[(3-fluorophenyl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
CID 62574525
N'-[(2-chlorophenyl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
CID 62556387
2-[(4-chlorophenyl)methyl-methylamino]-N-(2-thiophen-2-ylethyl)acetamide
CID 8540690
N'-butyl-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
CID 62575943
N-[2-[(4-chlorophenyl)methoxy]ethyl]-2-thiophen-2-ylethanamine
CID 65125134
N'-[(4-chlorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62411649
N'-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 55070478
N-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]-2-thiophen-2-ylethanamine
CID 79494864
N'-[(4-chlorophenyl)methyl]-N-[(5-chlorothiophen-2-yl)methyl]-N'-methylethane-1,2-diamine
CID 62556355
N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
CID 55144234
N'-methyl-N-pentyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 62560031
N'-methyl-N'-(2-pyridin-2-ylethyl)-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
CID 62573416

Frequently Asked Questions

What is the IUPAC name of N'-[(4-chlorophenyl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine?
The IUPAC name of N'-[(4-chlorophenyl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine (CID 62557056) is N'-[(4-chlorophenyl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[(4-chlorophenyl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine?
The canonical SMILES for N'-[(4-chlorophenyl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine is CN(CCNCCc1cccs1)Cc1ccc(Cl)cc1.
What is the InChIKey of N'-[(4-chlorophenyl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine?
The InChIKey is SPNMDROLNOTOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2S/c1-19(13-14-4-6-15(17)7-5-14)11-10-18-9-8-16-3-2-12-20-16/h2-7,12,18H,8-11,13H2,1H3.
What are the key properties of N'-[(4-chlorophenyl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine?
N'-[(4-chlorophenyl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine has a molecular weight of 308.88 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-chlorophenyl)methyl]-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine is sourced from PubChem (CID 62557056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).