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

C12H19BrN2OS — CID 28833074

IUPACN-[(4-bromothiophen-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine
SMILESBrc1csc(CNCCCN2CCOCC2)c1
InChIInChI=1S/C12H19BrN2OS/c13-11-8-12(17-10-11)9-14-2-1-3-15-4-6-16-7-5-15/h8,10,14H,1-7,9H2
InChIKeyZSYKEAQCUKYYRM-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.32
Rot. Bonds6

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

N-[(4-bromothiophen-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine (PubChem CID 28833074) has the molecular formula C12H19BrN2OS and a molecular weight of 319.27 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine
PubChem CID28833074
Molecular FormulaC12H19BrN2OS
Molecular Weight319.27 g/mol
Exact Mass318.04
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine
SMILESBrc1csc(CNCCCN2CCOCC2)c1
InChIInChI=1S/C12H19BrN2OS/c13-11-8-12(17-10-11)9-14-2-1-3-15-4-6-16-7-5-15/h8,10,14H,1-7,9H2
InChIKeyZSYKEAQCUKYYRM-UHFFFAOYSA-N
XLogP2.32
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-morpholin-4-ylpropan-1-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine (CID 28833074) is N-[(4-bromothiophen-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine is Brc1csc(CNCCCN2CCOCC2)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine?
The InChIKey is ZSYKEAQCUKYYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2OS/c13-11-8-12(17-10-11)9-14-2-1-3-15-4-6-16-7-5-15/h8,10,14H,1-7,9H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine?
N-[(4-bromothiophen-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine has a molecular weight of 319.27 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine is sourced from PubChem (CID 28833074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).