2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-1,3-benzoxazol-6-amine

C14H14BrN3OS — CID 79994684

IUPAC2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-1,3-benzoxazol-6-amine
SMILESCN(Cc1csc(Br)c1)Cc1nc2ccc(N)cc2o1
InChIInChI=1S/C14H14BrN3OS/c1-18(6-9-4-13(15)20-8-9)7-14-17-11-3-2-10(16)5-12(11)19-14/h2-5,8H,6-7,16H2,1H3
InChIKeyNLTZBBYVUHKYCJ-UHFFFAOYSA-N
MW352.26 g/mol
LogP3.87
Rot. Bonds4

About 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-1,3-benzoxazol-6-amine

2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-1,3-benzoxazol-6-amine (PubChem CID 79994684) has the molecular formula C14H14BrN3OS and a molecular weight of 352.26 g/mol. Its IUPAC name is 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-1,3-benzoxazol-6-amine
PubChem CID79994684
Molecular FormulaC14H14BrN3OS
Molecular Weight352.26 g/mol
Exact Mass351.00
IUPAC Name2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-1,3-benzoxazol-6-amine
SMILESCN(Cc1csc(Br)c1)Cc1nc2ccc(N)cc2o1
InChIInChI=1S/C14H14BrN3OS/c1-18(6-9-4-13(15)20-8-9)7-14-17-11-3-2-10(16)5-12(11)19-14/h2-5,8H,6-7,16H2,1H3
InChIKeyNLTZBBYVUHKYCJ-UHFFFAOYSA-N
XLogP3.87
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-1,3-benzoxazol-6-amine with MolForge

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Related Compounds

2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995079
2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79996144
2-[[benzyl(methyl)amino]methyl]-1,3-benzoxazol-5-amine
CID 79964128
4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-3-methoxyaniline
CID 107208321
2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79996148
2-[[cyclopentyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995589
4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pyridin-2-amine
CID 62464675
2-[[(3-chlorophenyl)methyl-methylamino]methyl]-1,3-benzoxazol-5-amine
CID 79959763
2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thieno[2,3-d]pyrimidin-4-amine
CID 62208958
2-[[ethyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995397
2-[[ethyl(2-methylpropyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79994769
2-[(4-methylphenyl)methyl]-1,3-benzoxazol-6-amine
CID 43152427

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-1,3-benzoxazol-6-amine (CID 79994684) is 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-1,3-benzoxazol-6-amine is CN(Cc1csc(Br)c1)Cc1nc2ccc(N)cc2o1.
What is the InChIKey of 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-1,3-benzoxazol-6-amine?
The InChIKey is NLTZBBYVUHKYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3OS/c1-18(6-9-4-13(15)20-8-9)7-14-17-11-3-2-10(16)5-12(11)19-14/h2-5,8H,6-7,16H2,1H3.
What are the key properties of 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-1,3-benzoxazol-6-amine?
2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-1,3-benzoxazol-6-amine has a molecular weight of 352.26 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 79994684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).