N-[(4-amino-1-methylcyclohexyl)-methoxymethyl]-2-chloro-4-fluoroaniline

C15H22ClFN2O — CID 163812152

IUPACN-[(4-amino-1-methylcyclohexyl)-methoxymethyl]-2-chloro-4-fluoroaniline
SMILESCOC(Nc1ccc(F)cc1Cl)C1(C)CCC(N)CC1
InChIInChI=1S/C15H22ClFN2O/c1-15(7-5-11(18)6-8-15)14(20-2)19-13-4-3-10(17)9-12(13)16/h3-4,9,11,14,19H,5-8,18H2,1-2H3
InChIKeyNOFKMVDNCWEYMT-UHFFFAOYSA-N
MW300.81 g/mol
LogP3.77
Rot. Bonds4

About N-[(4-amino-1-methylcyclohexyl)-methoxymethyl]-2-chloro-4-fluoroaniline

N-[(4-amino-1-methylcyclohexyl)-methoxymethyl]-2-chloro-4-fluoroaniline (PubChem CID 163812152) has the molecular formula C15H22ClFN2O and a molecular weight of 300.81 g/mol. Its IUPAC name is N-[(4-amino-1-methylcyclohexyl)-methoxymethyl]-2-chloro-4-fluoroaniline.

Molecular Properties

Compound NameN-[(4-amino-1-methylcyclohexyl)-methoxymethyl]-2-chloro-4-fluoroaniline
PubChem CID163812152
Molecular FormulaC15H22ClFN2O
Molecular Weight300.81 g/mol
Exact Mass300.14
IUPAC NameN-[(4-amino-1-methylcyclohexyl)-methoxymethyl]-2-chloro-4-fluoroaniline
SMILESCOC(Nc1ccc(F)cc1Cl)C1(C)CCC(N)CC1
InChIInChI=1S/C15H22ClFN2O/c1-15(7-5-11(18)6-8-15)14(20-2)19-13-4-3-10(17)9-12(13)16/h3-4,9,11,14,19H,5-8,18H2,1-2H3
InChIKeyNOFKMVDNCWEYMT-UHFFFAOYSA-N
XLogP3.77
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(4-tert-butylcyclohexyl)-2-chloro-4-fluoroaniline
CID 29080145
2-chloro-4-fluoro-N-(4-methylcyclohexyl)aniline
CID 29080154
2-chloro-4-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline
CID 43150440
2-chloro-4-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
CID 63425544
2-chloro-N-(3-methoxycyclohexyl)-4-(trifluoromethyl)aniline
CID 64091583
2-chloro-4-fluoro-N-(3-methoxycyclohexyl)aniline
CID 64093551
N-(2-chloro-4-fluorophenyl)-2-propyloxan-4-amine
CID 64099206
N-(2-chloro-4-fluorophenyl)-2-ethyl-2-methyloxan-4-amine
CID 64099207
N-(2-chloro-4-fluorophenyl)-2,2-dimethyloxan-4-amine
CID 64099404
N-(2-chloro-4-fluorophenyl)-2-ethyloxan-4-amine
CID 64099405
N-(2-chloro-4-fluorophenyl)-2-propan-2-yloxan-4-amine
CID 64099605
2-chloro-N-(4,4-dimethylcyclohexyl)-4-fluoroaniline
CID 64418663

Frequently Asked Questions

What is the IUPAC name of N-[(4-amino-1-methylcyclohexyl)-methoxymethyl]-2-chloro-4-fluoroaniline?
The IUPAC name of N-[(4-amino-1-methylcyclohexyl)-methoxymethyl]-2-chloro-4-fluoroaniline (CID 163812152) is N-[(4-amino-1-methylcyclohexyl)-methoxymethyl]-2-chloro-4-fluoroaniline.
What is the SMILES notation for N-[(4-amino-1-methylcyclohexyl)-methoxymethyl]-2-chloro-4-fluoroaniline?
The canonical SMILES for N-[(4-amino-1-methylcyclohexyl)-methoxymethyl]-2-chloro-4-fluoroaniline is COC(Nc1ccc(F)cc1Cl)C1(C)CCC(N)CC1.
What is the InChIKey of N-[(4-amino-1-methylcyclohexyl)-methoxymethyl]-2-chloro-4-fluoroaniline?
The InChIKey is NOFKMVDNCWEYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2O/c1-15(7-5-11(18)6-8-15)14(20-2)19-13-4-3-10(17)9-12(13)16/h3-4,9,11,14,19H,5-8,18H2,1-2H3.
What are the key properties of N-[(4-amino-1-methylcyclohexyl)-methoxymethyl]-2-chloro-4-fluoroaniline?
N-[(4-amino-1-methylcyclohexyl)-methoxymethyl]-2-chloro-4-fluoroaniline has a molecular weight of 300.81 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-amino-1-methylcyclohexyl)-methoxymethyl]-2-chloro-4-fluoroaniline is sourced from PubChem (CID 163812152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).