1-(4-bromo-3-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine

C14H17BrN2S — CID 66480167

IUPAC1-(4-bromo-3-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
SMILESCc1cc(C(CN)NCc2cccs2)ccc1Br
InChIInChI=1S/C14H17BrN2S/c1-10-7-11(4-5-13(10)15)14(8-16)17-9-12-3-2-6-18-12/h2-7,14,17H,8-9,16H2,1H3
InChIKeyLHTBVFIQJJMNSW-UHFFFAOYSA-N
MW325.28 g/mol
LogP3.61
Rot. Bonds5

About 1-(4-bromo-3-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine

1-(4-bromo-3-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine (PubChem CID 66480167) has the molecular formula C14H17BrN2S and a molecular weight of 325.28 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
PubChem CID66480167
Molecular FormulaC14H17BrN2S
Molecular Weight325.28 g/mol
Exact Mass324.03
IUPAC Name1-(4-bromo-3-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
SMILESCc1cc(C(CN)NCc2cccs2)ccc1Br
InChIInChI=1S/C14H17BrN2S/c1-10-7-11(4-5-13(10)15)14(8-16)17-9-12-3-2-6-18-12/h2-7,14,17H,8-9,16H2,1H3
InChIKeyLHTBVFIQJJMNSW-UHFFFAOYSA-N
XLogP3.61
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 81437460
2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 66480373
2-(4-bromo-3-methylphenyl)-2-(thiophen-2-ylmethylamino)acetic acid
CID 66478987
1-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 65379558
1-(3-chloro-4-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 81146340
1-(2-bromo-4,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 65380356
1-quinolin-6-yl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 65380354
1-(5-ethylthiophen-2-yl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 65380761
N-(thiophen-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 65379559
1-(4-bromo-3-methylphenyl)-N-cyclopropylethane-1,2-diamine
CID 66475041
1-(4-bromo-3-methylphenyl)-N-(4-bromophenyl)ethane-1,2-diamine
CID 66481166
1-(3-bromo-4-methylphenyl)-N-methyl-2-thiophen-2-ylethanamine
CID 81472047

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine (CID 66480167) is 1-(4-bromo-3-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine is Cc1cc(C(CN)NCc2cccs2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The InChIKey is LHTBVFIQJJMNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c1-10-7-11(4-5-13(10)15)14(8-16)17-9-12-3-2-6-18-12/h2-7,14,17H,8-9,16H2,1H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
1-(4-bromo-3-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine has a molecular weight of 325.28 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 66480167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).