N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-6-methoxyphenyl)-N-methylethane-1,2-diamine

C15H18BrClN2OS — CID 104816285

IUPACN-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-6-methoxyphenyl)-N-methylethane-1,2-diamine
SMILESCOc1cccc(Cl)c1C(CN)N(C)Cc1csc(Br)c1
InChIInChI=1S/C15H18BrClN2OS/c1-19(8-10-6-14(16)21-9-10)12(7-18)15-11(17)4-3-5-13(15)20-2/h3-6,9,12H,7-8,18H2,1-2H3
InChIKeySAYXCQUNJKKCRH-UHFFFAOYSA-N
MW389.75 g/mol
LogP4.30
Rot. Bonds6

About N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-6-methoxyphenyl)-N-methylethane-1,2-diamine

N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-6-methoxyphenyl)-N-methylethane-1,2-diamine (PubChem CID 104816285) has the molecular formula C15H18BrClN2OS and a molecular weight of 389.75 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-6-methoxyphenyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-6-methoxyphenyl)-N-methylethane-1,2-diamine
PubChem CID104816285
Molecular FormulaC15H18BrClN2OS
Molecular Weight389.75 g/mol
Exact Mass388.00
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-6-methoxyphenyl)-N-methylethane-1,2-diamine
SMILESCOc1cccc(Cl)c1C(CN)N(C)Cc1csc(Br)c1
InChIInChI=1S/C15H18BrClN2OS/c1-19(8-10-6-14(16)21-9-10)12(7-18)15-11(17)4-3-5-13(15)20-2/h3-6,9,12H,7-8,18H2,1-2H3
InChIKeySAYXCQUNJKKCRH-UHFFFAOYSA-N
XLogP4.30
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.75
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-6-methoxyphenyl)-N-methylethane-1,2-diamine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-6-methoxyphenyl)-N-methylethane-1,2-diamine (CID 104816285) is N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-6-methoxyphenyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-6-methoxyphenyl)-N-methylethane-1,2-diamine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-6-methoxyphenyl)-N-methylethane-1,2-diamine is COc1cccc(Cl)c1C(CN)N(C)Cc1csc(Br)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-6-methoxyphenyl)-N-methylethane-1,2-diamine?
The InChIKey is SAYXCQUNJKKCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClN2OS/c1-19(8-10-6-14(16)21-9-10)12(7-18)15-11(17)4-3-5-13(15)20-2/h3-6,9,12H,7-8,18H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-6-methoxyphenyl)-N-methylethane-1,2-diamine?
N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-6-methoxyphenyl)-N-methylethane-1,2-diamine has a molecular weight of 389.75 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-6-methoxyphenyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 104816285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).