N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-3-methylsulfanylpropan-1-amine

C13H21BrN2S — CID 114238251

IUPACN-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-3-methylsulfanylpropan-1-amine
SMILESCSCCCN(C)Cc1ccc(CN)cc1Br
InChIInChI=1S/C13H21BrN2S/c1-16(6-3-7-17-2)10-12-5-4-11(9-15)8-13(12)14/h4-5,8H,3,6-7,9-10,15H2,1-2H3
InChIKeyBQMQNAYXMMTWBE-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.09
Rot. Bonds7

About N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-3-methylsulfanylpropan-1-amine

N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-3-methylsulfanylpropan-1-amine (PubChem CID 114238251) has the molecular formula C13H21BrN2S and a molecular weight of 317.30 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-3-methylsulfanylpropan-1-amine
PubChem CID114238251
Molecular FormulaC13H21BrN2S
Molecular Weight317.30 g/mol
Exact Mass316.06
IUPAC NameN-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-3-methylsulfanylpropan-1-amine
SMILESCSCCCN(C)Cc1ccc(CN)cc1Br
InChIInChI=1S/C13H21BrN2S/c1-16(6-3-7-17-2)10-12-5-4-11(9-15)8-13(12)14/h4-5,8H,3,6-7,9-10,15H2,1-2H3
InChIKeyBQMQNAYXMMTWBE-UHFFFAOYSA-N
XLogP3.09
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-2-methylsulfanylethanamine
CID 102771838
[3-bromo-4-[[(2-bromophenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 102770348
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-2-methylsulfanylethanamine
CID 112657803
4-(aminomethyl)-2-bromo-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667211
[3-bromo-4-[[(3-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 102769331
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-N-methylpropan-1-amine
CID 43270934
N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methylpentan-2-amine
CID 102769820
[4-(aminomethyl)-3-bromophenyl]methanamine;hydrochloride
CID 162330321
N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N,4-dimethylcyclohexan-1-amine
CID 102768407
N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-1-(oxan-3-yl)methanamine
CID 102771142
N'-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 102771134
1-(4-fluorophenyl)-3-[methyl(3-methylsulfanylpropyl)amino]propan-2-one
CID 114237478

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-3-methylsulfanylpropan-1-amine (CID 114238251) is N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-3-methylsulfanylpropan-1-amine is CSCCCN(C)Cc1ccc(CN)cc1Br.
What is the InChIKey of N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-3-methylsulfanylpropan-1-amine?
The InChIKey is BQMQNAYXMMTWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2S/c1-16(6-3-7-17-2)10-12-5-4-11(9-15)8-13(12)14/h4-5,8H,3,6-7,9-10,15H2,1-2H3.
What are the key properties of N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-3-methylsulfanylpropan-1-amine?
N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-3-methylsulfanylpropan-1-amine has a molecular weight of 317.30 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 114238251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).