N-[(2-bromo-4-nitrophenyl)methyl]-4-methylsulfanylbutan-1-amine

C12H17BrN2O2S — CID 113487501

IUPACN-[(2-bromo-4-nitrophenyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H17BrN2O2S/c1-18-7-3-2-6-14-9-10-4-5-11(15(16)17)8-12(10)13/h4-5,8,14H,2-3,6-7,9H2,1H3
InChIKeyRLLLKGUXHYFZSD-UHFFFAOYSA-N
MW333.25 g/mol
LogP3.59
Rot. Bonds8

About N-[(2-bromo-4-nitrophenyl)methyl]-4-methylsulfanylbutan-1-amine

N-[(2-bromo-4-nitrophenyl)methyl]-4-methylsulfanylbutan-1-amine (PubChem CID 113487501) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)methyl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)methyl]-4-methylsulfanylbutan-1-amine
PubChem CID113487501
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC NameN-[(2-bromo-4-nitrophenyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H17BrN2O2S/c1-18-7-3-2-6-14-9-10-4-5-11(15(16)17)8-12(10)13/h4-5,8,14H,2-3,6-7,9H2,1H3
InChIKeyRLLLKGUXHYFZSD-UHFFFAOYSA-N
XLogP3.59
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 54913874
N-[(2-bromo-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518633
5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine
CID 104923073
methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate
CID 102766873
N-[(2-bromo-4-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114616781
N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 55097567
N-[(2-bromo-4-nitrophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83143763
N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515438
N-[(2,4-dinitrophenyl)methyl]hexan-1-amine
CID 66221782
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
N-[(2-bromo-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106417109

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-4-methylsulfanylbutan-1-amine (CID 113487501) is N-[(2-bromo-4-nitrophenyl)methyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)methyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)methyl]-4-methylsulfanylbutan-1-amine is CSCCCCNCc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)methyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is RLLLKGUXHYFZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-18-7-3-2-6-14-9-10-4-5-11(15(16)17)8-12(10)13/h4-5,8,14H,2-3,6-7,9H2,1H3.
What are the key properties of N-[(2-bromo-4-nitrophenyl)methyl]-4-methylsulfanylbutan-1-amine?
N-[(2-bromo-4-nitrophenyl)methyl]-4-methylsulfanylbutan-1-amine has a molecular weight of 333.25 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-nitrophenyl)methyl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 113487501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).