N-[(4-bromothiophen-2-yl)methyl]-1-(2-cyclopropylphenyl)-N-methylethane-1,2-diamine

C17H21BrN2S — CID 79972870

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-(2-cyclopropylphenyl)-N-methylethane-1,2-diamine
SMILESCN(Cc1cc(Br)cs1)C(CN)c1ccccc1C1CC1
InChIInChI=1S/C17H21BrN2S/c1-20(10-14-8-13(18)11-21-14)17(9-19)16-5-3-2-4-15(16)12-6-7-12/h2-5,8,11-12,17H,6-7,9-10,19H2,1H3
InChIKeyPDOPSSCSNQBSDK-UHFFFAOYSA-N
MW365.34 g/mol
LogP4.52
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)methyl]-1-(2-cyclopropylphenyl)-N-methylethane-1,2-diamine

N-[(4-bromothiophen-2-yl)methyl]-1-(2-cyclopropylphenyl)-N-methylethane-1,2-diamine (PubChem CID 79972870) has the molecular formula C17H21BrN2S and a molecular weight of 365.34 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-(2-cyclopropylphenyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-(2-cyclopropylphenyl)-N-methylethane-1,2-diamine
PubChem CID79972870
Molecular FormulaC17H21BrN2S
Molecular Weight365.34 g/mol
Exact Mass364.06
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-(2-cyclopropylphenyl)-N-methylethane-1,2-diamine
SMILESCN(Cc1cc(Br)cs1)C(CN)c1ccccc1C1CC1
InChIInChI=1S/C17H21BrN2S/c1-20(10-14-8-13(18)11-21-14)17(9-19)16-5-3-2-4-15(16)12-6-7-12/h2-5,8,11-12,17H,6-7,9-10,19H2,1H3
InChIKeyPDOPSSCSNQBSDK-UHFFFAOYSA-N
XLogP4.52
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyclopropylphenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethane-1,2-diamine
CID 79970674
1-(2-cyclopropylphenyl)-N-methyl-N-phenylethane-1,2-diamine
CID 79983171
1-(2-cyclopropylphenyl)-N-methyl-N-(1-thiophen-2-ylethyl)ethane-1,2-diamine
CID 79972660
1-(2-cyclopropylphenyl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 79971747
N-cyclohexyl-1-(2-cyclopropylphenyl)-N-methylethane-1,2-diamine
CID 79983610
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)ethane-1,2-diamine
CID 62385960
1-(4-bromo-3-fluorophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylethane-1,2-diamine
CID 81436423
1-(2-cyclopropylphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 79982911
2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 119924812
N-[(4-bromothiophen-2-yl)methyl]-1-(3-chloro-4-fluorophenyl)-N-methylethane-1,2-diamine
CID 81145038
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine
CID 82835107
1-(5-bromo-2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 43527436

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(2-cyclopropylphenyl)-N-methylethane-1,2-diamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(2-cyclopropylphenyl)-N-methylethane-1,2-diamine (CID 79972870) is N-[(4-bromothiophen-2-yl)methyl]-1-(2-cyclopropylphenyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-(2-cyclopropylphenyl)-N-methylethane-1,2-diamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-(2-cyclopropylphenyl)-N-methylethane-1,2-diamine is CN(Cc1cc(Br)cs1)C(CN)c1ccccc1C1CC1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-(2-cyclopropylphenyl)-N-methylethane-1,2-diamine?
The InChIKey is PDOPSSCSNQBSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2S/c1-20(10-14-8-13(18)11-21-14)17(9-19)16-5-3-2-4-15(16)12-6-7-12/h2-5,8,11-12,17H,6-7,9-10,19H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-(2-cyclopropylphenyl)-N-methylethane-1,2-diamine?
N-[(4-bromothiophen-2-yl)methyl]-1-(2-cyclopropylphenyl)-N-methylethane-1,2-diamine has a molecular weight of 365.34 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-(2-cyclopropylphenyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 79972870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).