N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromothiophen-2-yl)ethanamine

C14H17BrN2S — CID 115213054

IUPACN-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromothiophen-2-yl)ethanamine
SMILESNCc1cccc(CNCCc2ccc(Br)s2)c1
InChIInChI=1S/C14H17BrN2S/c15-14-5-4-13(18-14)6-7-17-10-12-3-1-2-11(8-12)9-16/h1-5,8,17H,6-7,9-10,16H2
InChIKeyMTBSIIPWUWSVJC-UHFFFAOYSA-N
MW325.28 g/mol
LogP3.30
Rot. Bonds6

About N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromothiophen-2-yl)ethanamine

N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromothiophen-2-yl)ethanamine (PubChem CID 115213054) has the molecular formula C14H17BrN2S and a molecular weight of 325.28 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromothiophen-2-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromothiophen-2-yl)ethanamine
PubChem CID115213054
Molecular FormulaC14H17BrN2S
Molecular Weight325.28 g/mol
Exact Mass324.03
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromothiophen-2-yl)ethanamine
SMILESNCc1cccc(CNCCc2ccc(Br)s2)c1
InChIInChI=1S/C14H17BrN2S/c15-14-5-4-13(18-14)6-7-17-10-12-3-1-2-11(8-12)9-16/h1-5,8,17H,6-7,9-10,16H2
InChIKeyMTBSIIPWUWSVJC-UHFFFAOYSA-N
XLogP3.30
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-N-methylaniline
CID 115212276
2-(5-bromothiophen-2-yl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 113227156
2-(5-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride
CID 115593241
2-(5-bromothiophen-2-yl)-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 115686125
N'-[2-(5-bromothiophen-2-yl)ethyl]propane-1,3-diamine
CID 106042832
N-[[3-(aminomethyl)phenyl]methyl]-2-pyridin-4-ylethanamine
CID 115213067
N-[[3-(aminomethyl)phenyl]methyl]but-3-en-1-amine
CID 145380896
N-[(5-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)methanamine
CID 43114066
2-(5-bromothiophen-2-yl)-N-[(2,3-dimethylphenyl)methyl]ethanamine
CID 106043701
2-(5-bromothiophen-2-yl)-N-[(6-methoxy-2-pyridinyl)methyl]ethanamine
CID 103527080
N-benzyl-3-[(5-bromothiophen-2-yl)methoxy]propan-1-amine
CID 114782979
3-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-5-fluorobenzonitrile
CID 106047103

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromothiophen-2-yl)ethanamine?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromothiophen-2-yl)ethanamine (CID 115213054) is N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromothiophen-2-yl)ethanamine.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromothiophen-2-yl)ethanamine?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromothiophen-2-yl)ethanamine is NCc1cccc(CNCCc2ccc(Br)s2)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromothiophen-2-yl)ethanamine?
The InChIKey is MTBSIIPWUWSVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c15-14-5-4-13(18-14)6-7-17-10-12-3-1-2-11(8-12)9-16/h1-5,8,17H,6-7,9-10,16H2.
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromothiophen-2-yl)ethanamine?
N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromothiophen-2-yl)ethanamine has a molecular weight of 325.28 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-2-(5-bromothiophen-2-yl)ethanamine is sourced from PubChem (CID 115213054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).