4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyloxan-4-amine

C12H19BrN2OS — CID 54982055

IUPAC4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyloxan-4-amine
SMILESCN(Cc1csc(Br)c1)C1(CN)CCOCC1
InChIInChI=1S/C12H19BrN2OS/c1-15(7-10-6-11(13)17-8-10)12(9-14)2-4-16-5-3-12/h6,8H,2-5,7,9,14H2,1H3
InChIKeyNNCDTNRLFSGDAP-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.45
Rot. Bonds4

About 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyloxan-4-amine

4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyloxan-4-amine (PubChem CID 54982055) has the molecular formula C12H19BrN2OS and a molecular weight of 319.27 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyloxan-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyloxan-4-amine
PubChem CID54982055
Molecular FormulaC12H19BrN2OS
Molecular Weight319.27 g/mol
Exact Mass318.04
IUPAC Name4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyloxan-4-amine
SMILESCN(Cc1csc(Br)c1)C1(CN)CCOCC1
InChIInChI=1S/C12H19BrN2OS/c1-15(7-10-6-11(13)17-8-10)12(9-14)2-4-16-5-3-12/h6,8H,2-5,7,9,14H2,1H3
InChIKeyNNCDTNRLFSGDAP-UHFFFAOYSA-N
XLogP2.45
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyloxan-4-amine?
The IUPAC name of 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyloxan-4-amine (CID 54982055) is 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyloxan-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyloxan-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyloxan-4-amine is CN(Cc1csc(Br)c1)C1(CN)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyloxan-4-amine?
The InChIKey is NNCDTNRLFSGDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2OS/c1-15(7-10-6-11(13)17-8-10)12(9-14)2-4-16-5-3-12/h6,8H,2-5,7,9,14H2,1H3.
What are the key properties of 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyloxan-4-amine?
4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyloxan-4-amine has a molecular weight of 319.27 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methyloxan-4-amine is sourced from PubChem (CID 54982055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).