N-[(5-bromo-2-nitrophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine

C14H19BrN2O2S — CID 103859113

IUPACN-[(5-bromo-2-nitrophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
SMILESCSC1CCCC(NCc2cc(Br)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19BrN2O2S/c1-20-13-4-2-3-12(8-13)16-9-10-7-11(15)5-6-14(10)17(18)19/h5-7,12-13,16H,2-4,8-9H2,1H3
InChIKeyJHGIQNXZZIQLLT-UHFFFAOYSA-N
MW359.29 g/mol
LogP4.12
Rot. Bonds5

About N-[(5-bromo-2-nitrophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine

N-[(5-bromo-2-nitrophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine (PubChem CID 103859113) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is N-[(5-bromo-2-nitrophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-nitrophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
PubChem CID103859113
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC NameN-[(5-bromo-2-nitrophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
SMILESCSC1CCCC(NCc2cc(Br)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19BrN2O2S/c1-20-13-4-2-3-12(8-13)16-9-10-7-11(15)5-6-14(10)17(18)19/h5-7,12-13,16H,2-4,8-9H2,1H3
InChIKeyJHGIQNXZZIQLLT-UHFFFAOYSA-N
XLogP4.12
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine
CID 103926173
N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701411
N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701466
3-methyl-N-[(2-nitrophenyl)methyl]cyclohexan-1-amine
CID 43317674
N-(3-methylsulfanylcyclohexyl)-2-nitroaniline
CID 113237756
N-[(5-bromo-2-nitrophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine
CID 103859182
2-[[(3-methylsulfanylcyclohexyl)amino]methyl]benzonitrile
CID 113338452
2-bromo-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline
CID 103703273
N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline
CID 133402014
N-[(5-bromofuran-2-yl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 103527317
N-[(5-bromo-2-nitrophenyl)methyl]cyclopropanesulfonamide
CID 169221110
N-[(4-bromo-2-nitrophenyl)methyl]oxan-4-amine
CID 114381098

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-nitrophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine?
The IUPAC name of N-[(5-bromo-2-nitrophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine (CID 103859113) is N-[(5-bromo-2-nitrophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-nitrophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine?
The canonical SMILES for N-[(5-bromo-2-nitrophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine is CSC1CCCC(NCc2cc(Br)ccc2[N+](=O)[O-])C1.
What is the InChIKey of N-[(5-bromo-2-nitrophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine?
The InChIKey is JHGIQNXZZIQLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-20-13-4-2-3-12(8-13)16-9-10-7-11(15)5-6-14(10)17(18)19/h5-7,12-13,16H,2-4,8-9H2,1H3.
What are the key properties of N-[(5-bromo-2-nitrophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine?
N-[(5-bromo-2-nitrophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine has a molecular weight of 359.29 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-nitrophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine is sourced from PubChem (CID 103859113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).