N-[(4-bromothiophen-2-yl)methyl]-1-chloro-4-methylpentan-3-amine

C11H17BrClNS — CID 106353716

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-chloro-4-methylpentan-3-amine
SMILESCC(C)C(CCCl)NCc1cc(Br)cs1
InChIInChI=1S/C11H17BrClNS/c1-8(2)11(3-4-13)14-6-10-5-9(12)7-15-10/h5,7-8,11,14H,3-4,6H2,1-2H3
InChIKeyCUZLCFFREPXFOZ-UHFFFAOYSA-N
MW310.69 g/mol
LogP4.25
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)methyl]-1-chloro-4-methylpentan-3-amine

N-[(4-bromothiophen-2-yl)methyl]-1-chloro-4-methylpentan-3-amine (PubChem CID 106353716) has the molecular formula C11H17BrClNS and a molecular weight of 310.69 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-chloro-4-methylpentan-3-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-chloro-4-methylpentan-3-amine
PubChem CID106353716
Molecular FormulaC11H17BrClNS
Molecular Weight310.69 g/mol
Exact Mass309.00
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-chloro-4-methylpentan-3-amine
SMILESCC(C)C(CCCl)NCc1cc(Br)cs1
InChIInChI=1S/C11H17BrClNS/c1-8(2)11(3-4-13)14-6-10-5-9(12)7-15-10/h5,7-8,11,14H,3-4,6H2,1-2H3
InChIKeyCUZLCFFREPXFOZ-UHFFFAOYSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.69
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylbutan-2-amine
CID 28833486
N-[(4-bromothiophen-2-yl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271033
1-(4-bromothiophen-2-yl)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107167279
N-[(4-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine
CID 106353948
N-[(4-bromothiophen-2-yl)methyl]-4-methoxybutan-2-amine
CID 62732795
N-[(3-bromophenyl)methyl]-1-chloro-4-methylpentan-3-amine
CID 106353947
1-chloro-N-[(5-chlorothiophen-2-yl)methyl]-4-methylpentan-3-amine
CID 106353765
N-[(4-bromothiophen-2-yl)methyl]hex-5-en-2-amine
CID 75525502
N-[(4-bromothiophen-2-yl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 43223373
(2R)-N-[(4-bromothiophen-2-yl)methyl]-4-phenylbutan-2-amine
CID 28833188
(1S)-N-[(4-bromothiophen-2-yl)methyl]-1-thiophen-2-ylethanamine
CID 28833552
N-[(4-bromothiophen-2-yl)methyl]-1-phenylpropan-2-amine
CID 63010902

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-chloro-4-methylpentan-3-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-chloro-4-methylpentan-3-amine (CID 106353716) is N-[(4-bromothiophen-2-yl)methyl]-1-chloro-4-methylpentan-3-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-chloro-4-methylpentan-3-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-chloro-4-methylpentan-3-amine is CC(C)C(CCCl)NCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-chloro-4-methylpentan-3-amine?
The InChIKey is CUZLCFFREPXFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrClNS/c1-8(2)11(3-4-13)14-6-10-5-9(12)7-15-10/h5,7-8,11,14H,3-4,6H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-chloro-4-methylpentan-3-amine?
N-[(4-bromothiophen-2-yl)methyl]-1-chloro-4-methylpentan-3-amine has a molecular weight of 310.69 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-chloro-4-methylpentan-3-amine is sourced from PubChem (CID 106353716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).