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

C14H23BrN2S — CID 28834413

IUPACN-[(4-bromothiophen-2-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
SMILESCC1CCN(CCCNCc2cc(Br)cs2)CC1
InChIInChI=1S/C14H23BrN2S/c1-12-3-7-17(8-4-12)6-2-5-16-10-14-9-13(15)11-18-14/h9,11-12,16H,2-8,10H2,1H3
InChIKeyGVFMARNWFNKVCH-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.72
Rot. Bonds6

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

N-[(4-bromothiophen-2-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine (PubChem CID 28834413) has the molecular formula C14H23BrN2S and a molecular weight of 331.32 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
PubChem CID28834413
Molecular FormulaC14H23BrN2S
Molecular Weight331.32 g/mol
Exact Mass330.08
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
SMILESCC1CCN(CCCNCc2cc(Br)cs2)CC1
InChIInChI=1S/C14H23BrN2S/c1-12-3-7-17(8-4-12)6-2-5-16-10-14-9-13(15)11-18-14/h9,11-12,16H,2-8,10H2,1H3
InChIKeyGVFMARNWFNKVCH-UHFFFAOYSA-N
XLogP3.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.72
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-(4-methylpiperidin-1-yl)propan-1-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine (CID 28834413) is N-[(4-bromothiophen-2-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine is CC1CCN(CCCNCc2cc(Br)cs2)CC1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine?
The InChIKey is GVFMARNWFNKVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2S/c1-12-3-7-17(8-4-12)6-2-5-16-10-14-9-13(15)11-18-14/h9,11-12,16H,2-8,10H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine?
N-[(4-bromothiophen-2-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine has a molecular weight of 331.32 g/mol, XLogP of 3.72, 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-(4-methylpiperidin-1-yl)propan-1-amine is sourced from PubChem (CID 28834413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).