2-bromo-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]-6-nitroaniline

C14H19BrN2O2 — CID 171748706

IUPAC2-bromo-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]-6-nitroaniline
SMILESCc1cc(Br)c(N[C@H]2CCC[C@@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19BrN2O2/c1-9-4-3-5-11(6-9)16-14-12(15)7-10(2)8-13(14)17(18)19/h7-9,11,16H,3-6H2,1-2H3/t9-,11+/m1/s1
InChIKeyGAYOAVKKDXVCCD-KOLCDFICSA-N
MW327.22 g/mol
LogP4.66
Rot. Bonds3

About 2-bromo-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]-6-nitroaniline

2-bromo-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]-6-nitroaniline (PubChem CID 171748706) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-bromo-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]-6-nitroaniline.

Molecular Properties

Compound Name2-bromo-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]-6-nitroaniline
PubChem CID171748706
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name2-bromo-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]-6-nitroaniline
SMILESCc1cc(Br)c(N[C@H]2CCC[C@@H](C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19BrN2O2/c1-9-4-3-5-11(6-9)16-14-12(15)7-10(2)8-13(14)17(18)19/h7-9,11,16H,3-6H2,1-2H3/t9-,11+/m1/s1
InChIKeyGAYOAVKKDXVCCD-KOLCDFICSA-N
XLogP4.66
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-bromo-N-(3-methylcyclohexyl)-4-nitroaniline
CID 43742254
4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline
CID 43317145
1-methyl-N-(3-methylcyclohexyl)-4-nitropyrazol-3-amine
CID 103079684
2,6-dibromo-4-methyl-N-[3-(2-methylpropyl)cyclohexyl]aniline
CID 107428039
4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 43428258
5-methyl-3-N-(3-methylcyclohexyl)benzene-1,3-diamine
CID 112647121
4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline
CID 60780992
1-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
CID 104814980
4-methyl-N-(3-methyl-4-nitrophenyl)cycloheptan-1-amine
CID 65080487
6-[(3-methylcyclohexyl)amino]-5-nitro-1,3-dihydroindol-2-one
CID 43451837
4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 79754151
N-(3-methylcyclohexyl)-4-nitro-1,3-benzoxazol-2-amine
CID 79882624

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]-6-nitroaniline?
The IUPAC name of 2-bromo-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]-6-nitroaniline (CID 171748706) is 2-bromo-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]-6-nitroaniline.
What is the SMILES notation for 2-bromo-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]-6-nitroaniline?
The canonical SMILES for 2-bromo-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]-6-nitroaniline is Cc1cc(Br)c(N[C@H]2CCC[C@@H](C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-bromo-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]-6-nitroaniline?
The InChIKey is GAYOAVKKDXVCCD-KOLCDFICSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-9-4-3-5-11(6-9)16-14-12(15)7-10(2)8-13(14)17(18)19/h7-9,11,16H,3-6H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of 2-bromo-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]-6-nitroaniline?
2-bromo-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]-6-nitroaniline has a molecular weight of 327.22 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]-6-nitroaniline is sourced from PubChem (CID 171748706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).