N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylprop-2-en-1-amine

C9H11BrClNS — CID 102837874

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNCc1cc(Br)c(Cl)s1
InChIInChI=1S/C9H11BrClNS/c1-6(2)4-12-5-7-3-8(10)9(11)13-7/h3,12H,1,4-5H2,2H3
InChIKeyBVWXWDOLGZQRPK-UHFFFAOYSA-N
MW280.62 g/mol
LogP3.83
Rot. Bonds4

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylprop-2-en-1-amine

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylprop-2-en-1-amine (PubChem CID 102837874) has the molecular formula C9H11BrClNS and a molecular weight of 280.62 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylprop-2-en-1-amine
PubChem CID102837874
Molecular FormulaC9H11BrClNS
Molecular Weight280.62 g/mol
Exact Mass278.95
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNCc1cc(Br)c(Cl)s1
InChIInChI=1S/C9H11BrClNS/c1-6(2)4-12-5-7-3-8(10)9(11)13-7/h3,12H,1,4-5H2,2H3
InChIKeyBVWXWDOLGZQRPK-UHFFFAOYSA-N
XLogP3.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.62
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine
CID 102835909
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylprop-2-en-1-amine
CID 65243483
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-ethylcyclobutan-1-amine
CID 102837609
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutan-1-ol
CID 103527434
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]propan-2-amine
CID 102829960
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine
CID 102837533
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 102837449
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 102835162
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 102834762
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-methoxybutan-2-ol
CID 103527593
1-(4-bromo-5-chlorothiophen-2-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103527576
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-ethoxypropan-1-amine
CID 102830641

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylprop-2-en-1-amine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylprop-2-en-1-amine (CID 102837874) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylprop-2-en-1-amine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylprop-2-en-1-amine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylprop-2-en-1-amine is C=C(C)CNCc1cc(Br)c(Cl)s1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylprop-2-en-1-amine?
The InChIKey is BVWXWDOLGZQRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNS/c1-6(2)4-12-5-7-3-8(10)9(11)13-7/h3,12H,1,4-5H2,2H3.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylprop-2-en-1-amine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylprop-2-en-1-amine has a molecular weight of 280.62 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylprop-2-en-1-amine is sourced from PubChem (CID 102837874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).