N-[(4-bromothiophen-2-yl)methyl]-N-methylprop-2-yn-1-amine

C9H10BrNS — CID 60968971

IUPACN-[(4-bromothiophen-2-yl)methyl]-N-methylprop-2-yn-1-amine
SMILESC#CCN(C)Cc1cc(Br)cs1
InChIInChI=1S/C9H10BrNS/c1-3-4-11(2)6-9-5-8(10)7-12-9/h1,5,7H,4,6H2,2H3
InChIKeyHFPLJRFDYNXNNQ-UHFFFAOYSA-N
MW244.16 g/mol
LogP2.58
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methyl]-N-methylprop-2-yn-1-amine

N-[(4-bromothiophen-2-yl)methyl]-N-methylprop-2-yn-1-amine (PubChem CID 60968971) has the molecular formula C9H10BrNS and a molecular weight of 244.16 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N-methylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N-methylprop-2-yn-1-amine
PubChem CID60968971
Molecular FormulaC9H10BrNS
Molecular Weight244.16 g/mol
Exact Mass242.97
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N-methylprop-2-yn-1-amine
SMILESC#CCN(C)Cc1cc(Br)cs1
InChIInChI=1S/C9H10BrNS/c1-3-4-11(2)6-9-5-8(10)7-12-9/h1,5,7H,4,6H2,2H3
InChIKeyHFPLJRFDYNXNNQ-UHFFFAOYSA-N
XLogP2.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methylprop-2-yn-1-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methylprop-2-yn-1-amine (CID 60968971) is N-[(4-bromothiophen-2-yl)methyl]-N-methylprop-2-yn-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N-methylprop-2-yn-1-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N-methylprop-2-yn-1-amine is C#CCN(C)Cc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N-methylprop-2-yn-1-amine?
The InChIKey is HFPLJRFDYNXNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNS/c1-3-4-11(2)6-9-5-8(10)7-12-9/h1,5,7H,4,6H2,2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N-methylprop-2-yn-1-amine?
N-[(4-bromothiophen-2-yl)methyl]-N-methylprop-2-yn-1-amine has a molecular weight of 244.16 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-N-methylprop-2-yn-1-amine is sourced from PubChem (CID 60968971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).