N-[1-(aminomethyl)-2-methylcyclohexyl]-4-fluoro-5-methyl-2-nitroaniline

C15H22FN3O2 — CID 103594244

IUPACN-[1-(aminomethyl)-2-methylcyclohexyl]-4-fluoro-5-methyl-2-nitroaniline
SMILESCc1cc(NC2(CN)CCCCC2C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C15H22FN3O2/c1-10-7-13(14(19(20)21)8-12(10)16)18-15(9-17)6-4-3-5-11(15)2/h7-8,11,18H,3-6,9,17H2,1-2H3
InChIKeySXXXRKHFGHCBEU-UHFFFAOYSA-N
MW295.36 g/mol
LogP3.36
Rot. Bonds4

About N-[1-(aminomethyl)-2-methylcyclohexyl]-4-fluoro-5-methyl-2-nitroaniline

N-[1-(aminomethyl)-2-methylcyclohexyl]-4-fluoro-5-methyl-2-nitroaniline (PubChem CID 103594244) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is N-[1-(aminomethyl)-2-methylcyclohexyl]-4-fluoro-5-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(aminomethyl)-2-methylcyclohexyl]-4-fluoro-5-methyl-2-nitroaniline
PubChem CID103594244
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC NameN-[1-(aminomethyl)-2-methylcyclohexyl]-4-fluoro-5-methyl-2-nitroaniline
SMILESCc1cc(NC2(CN)CCCCC2C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C15H22FN3O2/c1-10-7-13(14(19(20)21)8-12(10)16)18-15(9-17)6-4-3-5-11(15)2/h7-8,11,18H,3-6,9,17H2,1-2H3
InChIKeySXXXRKHFGHCBEU-UHFFFAOYSA-N
XLogP3.36
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.36
H-Bond Donors ≤ 52
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

N-[1-(aminomethyl)-2-methylcyclohexyl]-3-methyl-5-nitropyridin-2-amine
CID 115309003
1-N-[1-(aminomethyl)-2-methylcyclohexyl]-4-nitrobenzene-1,3-diamine
CID 106749960
N-[1-(aminomethyl)-2-methylcyclohexyl]-3-bromo-4-methyl-5-nitropyridin-2-amine
CID 104508300
N-[2-(aminomethyl)cyclohexyl]-4-fluoro-5-methyl-2-nitroaniline
CID 103594201
1-cyclohexyl-N-(4-fluoro-5-methyl-2-nitrophenyl)ethane-1,2-diamine
CID 103594245
N-[1-(aminomethyl)-2-methylcyclohexyl]-3-nitropyridin-2-amine
CID 115308946
N-[1-(aminomethyl)-2-methylcyclohexyl]-4-methyl-3-nitropyridin-2-amine
CID 115309017
N-[1-(aminomethyl)-2-methylcyclohexyl]-2-nitrobenzenesulfonamide
CID 120607134
N-[1-(aminomethyl)-2-methylcyclohexyl]-4-fluoro-3-methylbenzenesulfonamide;hydrochloride
CID 120607447
N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591733
2-ethyl-2-N-(4-fluoro-5-methyl-2-nitrophenyl)butane-1,2-diamine
CID 103594177
N-(4-fluoro-5-methyl-2-nitrophenyl)-3-methyloxolan-3-amine
CID 103591898

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-2-methylcyclohexyl]-4-fluoro-5-methyl-2-nitroaniline?
The IUPAC name of N-[1-(aminomethyl)-2-methylcyclohexyl]-4-fluoro-5-methyl-2-nitroaniline (CID 103594244) is N-[1-(aminomethyl)-2-methylcyclohexyl]-4-fluoro-5-methyl-2-nitroaniline.
What is the SMILES notation for N-[1-(aminomethyl)-2-methylcyclohexyl]-4-fluoro-5-methyl-2-nitroaniline?
The canonical SMILES for N-[1-(aminomethyl)-2-methylcyclohexyl]-4-fluoro-5-methyl-2-nitroaniline is Cc1cc(NC2(CN)CCCCC2C)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-[1-(aminomethyl)-2-methylcyclohexyl]-4-fluoro-5-methyl-2-nitroaniline?
The InChIKey is SXXXRKHFGHCBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-10-7-13(14(19(20)21)8-12(10)16)18-15(9-17)6-4-3-5-11(15)2/h7-8,11,18H,3-6,9,17H2,1-2H3.
What are the key properties of N-[1-(aminomethyl)-2-methylcyclohexyl]-4-fluoro-5-methyl-2-nitroaniline?
N-[1-(aminomethyl)-2-methylcyclohexyl]-4-fluoro-5-methyl-2-nitroaniline has a molecular weight of 295.36 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-2-methylcyclohexyl]-4-fluoro-5-methyl-2-nitroaniline is sourced from PubChem (CID 103594244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).