N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine

C12H19BrN2S — CID 102841973

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
SMILESCc1sc(CN(C)C(CN)C2CC2)cc1Br
InChIInChI=1S/C12H19BrN2S/c1-8-11(13)5-10(16-8)7-15(2)12(6-14)9-3-4-9/h5,9,12H,3-4,6-7,14H2,1-2H3
InChIKeyVTQGFCUVFKHPKX-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.99
Rot. Bonds5

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine (PubChem CID 102841973) has the molecular formula C12H19BrN2S and a molecular weight of 303.27 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
PubChem CID102841973
Molecular FormulaC12H19BrN2S
Molecular Weight303.27 g/mol
Exact Mass302.05
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
SMILESCc1sc(CN(C)C(CN)C2CC2)cc1Br
InChIInChI=1S/C12H19BrN2S/c1-8-11(13)5-10(16-8)7-15(2)12(6-14)9-3-4-9/h5,9,12H,3-4,6-7,14H2,1-2H3
InChIKeyVTQGFCUVFKHPKX-UHFFFAOYSA-N
XLogP2.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-N-[(4,5-dibromofuran-2-yl)methyl]-N-methylethane-1,2-diamine
CID 116651521
1-cyclopropyl-N-[(5-ethylthiophen-2-yl)methyl]-N-methylethane-1,2-diamine
CID 116651199
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)ethane-1,2-diamine
CID 62385960
N-[(4-chlorothiophen-2-yl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116651270
N-[(5-chlorothiophen-2-yl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
CID 61438347
N-[(5-bromo-3-pyridinyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116651487
1-cyclopropyl-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-methylethane-1,2-diamine
CID 116652934
2-(aminomethyl)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-methylcyclopentan-1-amine
CID 102841769
1-cyclopropyl-N-methyl-N-[(5-methyl-1,3-oxazol-4-yl)methyl]ethane-1,2-diamine
CID 116652940
N-[(2-bromo-4-nitrophenyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116652387
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine
CID 82835107
1-cyclohexyl-N-methyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 43527381

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine (CID 102841973) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine is Cc1sc(CN(C)C(CN)C2CC2)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine?
The InChIKey is VTQGFCUVFKHPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2S/c1-8-11(13)5-10(16-8)7-15(2)12(6-14)9-3-4-9/h5,9,12H,3-4,6-7,14H2,1-2H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine has a molecular weight of 303.27 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine is sourced from PubChem (CID 102841973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).