4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine

C14H15BrN2S — CID 55135535

IUPAC4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1N(Cc1ccsc1)C1CC1
InChIInChI=1S/C14H15BrN2S/c15-11-1-4-14(13(16)7-11)17(12-2-3-12)8-10-5-6-18-9-10/h1,4-7,9,12H,2-3,8,16H2
InChIKeyZXAQYPFQOAJSGB-UHFFFAOYSA-N
MW323.26 g/mol
LogP4.26
Rot. Bonds4

About 4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine

4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine (PubChem CID 55135535) has the molecular formula C14H15BrN2S and a molecular weight of 323.26 g/mol. Its IUPAC name is 4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
PubChem CID55135535
Molecular FormulaC14H15BrN2S
Molecular Weight323.26 g/mol
Exact Mass322.01
IUPAC Name4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1N(Cc1ccsc1)C1CC1
InChIInChI=1S/C14H15BrN2S/c15-11-1-4-14(13(16)7-11)17(12-2-3-12)8-10-5-6-18-9-10/h1,4-7,9,12H,2-3,8,16H2
InChIKeyZXAQYPFQOAJSGB-UHFFFAOYSA-N
XLogP4.26
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-cyclopropyl-4-fluoro-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 61434045
2-(2-aminoethyl)-5-bromo-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline
CID 63785701
4-bromo-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile
CID 114901541
6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 61434094
5-bromo-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 79712882
4-bromo-1-N-cyclopropyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 61451094
2-amino-4-bromo-N-cyclopropyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 61433555
8-N-cyclopropyl-8-N-(thiophen-3-ylmethyl)isoquinoline-5,8-diamine
CID 103137550
3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide
CID 82799106
6-bromo-2-N-cyclopropyl-2-N-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
CID 116796613
1-[3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone
CID 63533701
6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)quinoline-5,6-diamine
CID 61433524

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine (CID 55135535) is 4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine is Nc1cc(Br)ccc1N(Cc1ccsc1)C1CC1.
What is the InChIKey of 4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine?
The InChIKey is ZXAQYPFQOAJSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2S/c15-11-1-4-14(13(16)7-11)17(12-2-3-12)8-10-5-6-18-9-10/h1,4-7,9,12H,2-3,8,16H2.
What are the key properties of 4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine?
4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine has a molecular weight of 323.26 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 55135535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).