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

C9H14BrNOS — CID 43085240

IUPACN-[(4-bromothiophen-2-yl)methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCc1cc(Br)cs1
InChIInChI=1S/C9H14BrNOS/c1-12-4-2-3-11-6-9-5-8(10)7-13-9/h5,7,11H,2-4,6H2,1H3
InChIKeyYPKKUDLAFJFARJ-UHFFFAOYSA-N
MW264.19 g/mol
LogP2.64
Rot. Bonds6

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

N-[(4-bromothiophen-2-yl)methyl]-3-methoxypropan-1-amine (PubChem CID 43085240) has the molecular formula C9H14BrNOS and a molecular weight of 264.19 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-3-methoxypropan-1-amine
PubChem CID43085240
Molecular FormulaC9H14BrNOS
Molecular Weight264.19 g/mol
Exact Mass263.00
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCc1cc(Br)cs1
InChIInChI=1S/C9H14BrNOS/c1-12-4-2-3-11-6-9-5-8(10)7-13-9/h5,7,11H,2-4,6H2,1H3
InChIKeyYPKKUDLAFJFARJ-UHFFFAOYSA-N
XLogP2.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-methoxypropan-1-amine (CID 43085240) is N-[(4-bromothiophen-2-yl)methyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-3-methoxypropan-1-amine is COCCCNCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-3-methoxypropan-1-amine?
The InChIKey is YPKKUDLAFJFARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNOS/c1-12-4-2-3-11-6-9-5-8(10)7-13-9/h5,7,11H,2-4,6H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-3-methoxypropan-1-amine?
N-[(4-bromothiophen-2-yl)methyl]-3-methoxypropan-1-amine has a molecular weight of 264.19 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 43085240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).