N'-(3-chloro-2-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine

C14H17ClN2S — CID 54807938

IUPACN'-(3-chloro-2-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
SMILESCc1c(Cl)cccc1NCCNCc1cccs1
InChIInChI=1S/C14H17ClN2S/c1-11-13(15)5-2-6-14(11)17-8-7-16-10-12-4-3-9-18-12/h2-6,9,16-17H,7-8,10H2,1H3
InChIKeyMVLDIIZGYCCRBP-UHFFFAOYSA-N
MW280.82 g/mol
LogP3.91
Rot. Bonds6

About N'-(3-chloro-2-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine

N'-(3-chloro-2-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine (PubChem CID 54807938) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is N'-(3-chloro-2-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-chloro-2-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
PubChem CID54807938
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC NameN'-(3-chloro-2-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
SMILESCc1c(Cl)cccc1NCCNCc1cccs1
InChIInChI=1S/C14H17ClN2S/c1-11-13(15)5-2-6-14(11)17-8-7-16-10-12-4-3-9-18-12/h2-6,9,16-17H,7-8,10H2,1H3
InChIKeyMVLDIIZGYCCRBP-UHFFFAOYSA-N
XLogP3.91
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 53.91
H-Bond Donors ≤ 52
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-chloro-2-methylphenyl)-N-(furan-2-ylmethyl)ethane-1,2-diamine
CID 54807793
N'-(2-propan-2-ylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 54808025
2-(3-chloro-2-methylanilino)-N-(2-thiophen-2-ylethyl)acetamide
CID 31666457
N-(thiophen-2-ylmethyl)-N'-(2,4,6-trimethylphenyl)ethane-1,2-diamine
CID 54805900
2-chloro-N-(2-thiophen-2-ylethyl)aniline
CID 63773970
N-[(2,6-dichlorophenyl)methyl]-2-thiophen-2-ylethanamine
CID 15887858
2-(3-chloro-2-methylanilino)-1-thiophen-2-ylethanol
CID 60896334
N'-(2,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 54807586
2-[(3-chloro-2-methylphenyl)methyl]thiophene
CID 174830599
4-N-(3-chloro-2-methylphenyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
CID 22545506
N-(3-chloro-2-methylphenyl)-N'-(2-propan-2-ylphenyl)ethane-1,2-diamine
CID 54807478
N-(3-chloro-2-methylphenyl)-N'-(2-methoxyphenyl)ethane-1,2-diamine
CID 54807762

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-2-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N'-(3-chloro-2-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine (CID 54807938) is N'-(3-chloro-2-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3-chloro-2-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N'-(3-chloro-2-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine is Cc1c(Cl)cccc1NCCNCc1cccs1.
What is the InChIKey of N'-(3-chloro-2-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The InChIKey is MVLDIIZGYCCRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-11-13(15)5-2-6-14(11)17-8-7-16-10-12-4-3-9-18-12/h2-6,9,16-17H,7-8,10H2,1H3.
What are the key properties of N'-(3-chloro-2-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
N'-(3-chloro-2-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine has a molecular weight of 280.82 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-2-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 54807938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).