4-(aminomethyl)-N-[(5-bromothiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride

C12H18BrClN2O2S — CID 120925200

IUPAC4-(aminomethyl)-N-[(5-bromothiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride
SMILESCl.NCC1(C(=O)NCc2ccc(Br)s2)CCOCC1
InChIInChI=1S/C12H17BrN2O2S.ClH/c13-10-2-1-9(18-10)7-15-11(16)12(8-14)3-5-17-6-4-12;/h1-2H,3-8,14H2,(H,15,16);1H
InChIKeyYZUCODXYXDSSMT-UHFFFAOYSA-N
MW369.71 g/mol
LogP2.30
Rot. Bonds4

About 4-(aminomethyl)-N-[(5-bromothiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-[(5-bromothiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride (PubChem CID 120925200) has the molecular formula C12H18BrClN2O2S and a molecular weight of 369.71 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(5-bromothiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(5-bromothiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride
PubChem CID120925200
Molecular FormulaC12H18BrClN2O2S
Molecular Weight369.71 g/mol
Exact Mass368.00
IUPAC Name4-(aminomethyl)-N-[(5-bromothiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride
SMILESCl.NCC1(C(=O)NCc2ccc(Br)s2)CCOCC1
InChIInChI=1S/C12H17BrN2O2S.ClH/c13-10-2-1-9(18-10)7-15-11(16)12(8-14)3-5-17-6-4-12;/h1-2H,3-8,14H2,(H,15,16);1H
InChIKeyYZUCODXYXDSSMT-UHFFFAOYSA-N
XLogP2.30
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.71
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[2-(5-bromothiophen-2-yl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120920693
4-(aminomethyl)-N-[(5-methylthiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride
CID 120922244
4-(aminomethyl)-N-[(5-ethylthiophen-2-yl)methyl]oxane-4-carboxamide
CID 106011910
1-(aminomethyl)-N-[(5-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxamide
CID 115441792
1-amino-N-[(5-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119292901
1-amino-N-[(5-bromothiophen-2-yl)methyl]cyclobutane-1-carboxamide
CID 81173121
4-(aminomethyl)-N-[(3-bromothiophen-2-yl)methyl]oxane-4-carboxamide
CID 115439740
N-[(5-bromothiophen-2-yl)methyl]-1-(methylaminomethyl)cyclopropane-1-carboxamide
CID 115183015
4-(aminomethyl)-N-(thiophen-3-ylmethyl)oxane-4-carboxamide;hydrochloride
CID 120923213
4-(aminomethyl)-N-[[4-(hydroxymethyl)phenyl]methyl]oxane-4-carboxamide
CID 107231196
4-(aminomethyl)-N-[2-(4-bromophenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120922301
4-(aminomethyl)-N-[(2-methylphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120919233

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(5-bromothiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[(5-bromothiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride (CID 120925200) is 4-(aminomethyl)-N-[(5-bromothiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[(5-bromothiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[(5-bromothiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride is Cl.NCC1(C(=O)NCc2ccc(Br)s2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[(5-bromothiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride?
The InChIKey is YZUCODXYXDSSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S.ClH/c13-10-2-1-9(18-10)7-15-11(16)12(8-14)3-5-17-6-4-12;/h1-2H,3-8,14H2,(H,15,16);1H.
What are the key properties of 4-(aminomethyl)-N-[(5-bromothiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-[(5-bromothiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride has a molecular weight of 369.71 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(5-bromothiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120925200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).