N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxy-N-methylaniline

C13H19FN2O — CID 115243951

IUPACN-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxy-N-methylaniline
SMILESCOc1ccc(N(C)CC2(CN)CC2)cc1F
InChIInChI=1S/C13H19FN2O/c1-16(9-13(8-15)5-6-13)10-3-4-12(17-2)11(14)7-10/h3-4,7H,5-6,8-9,15H2,1-2H3
InChIKeyAIRHUZIJMXBWMZ-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.01
Rot. Bonds5

About N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxy-N-methylaniline

N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxy-N-methylaniline (PubChem CID 115243951) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxy-N-methylaniline.

Molecular Properties

Compound NameN-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxy-N-methylaniline
PubChem CID115243951
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC NameN-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxy-N-methylaniline
SMILESCOc1ccc(N(C)CC2(CN)CC2)cc1F
InChIInChI=1S/C13H19FN2O/c1-16(9-13(8-15)5-6-13)10-3-4-12(17-2)11(14)7-10/h3-4,7H,5-6,8-9,15H2,1-2H3
InChIKeyAIRHUZIJMXBWMZ-UHFFFAOYSA-N
XLogP2.01
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(aminomethyl)cyclohexyl]methyl]-4-methoxy-N-methylaniline
CID 62261141
N-[[1-(aminomethyl)cyclopropyl]methyl]-4-methoxy-N,2,3-trimethylaniline
CID 115244001
N-[[1-(aminomethyl)cyclopropyl]methyl]-N,4-dimethylaniline
CID 84778072
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxyaniline
CID 115243825
N'-(3-fluoro-4-methoxyphenyl)-N',2-dimethylbutane-1,4-diamine
CID 115203044
[1-[(3-bromo-4-methoxy-N-methylanilino)methyl]cyclopropyl]methanol
CID 115243340
N-[4-(aminomethyl)phenyl]-3-fluoro-4-methoxy-N-methylaniline
CID 117041608
1-(3-fluoro-4-methoxy-N-methylanilino)propan-2-one
CID 115234535
N-[[1-(aminomethyl)cyclopropyl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115243960
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-methoxy-N,4,6-trimethylaniline
CID 115244018
N-[[1-(aminomethyl)cyclopropyl]methyl]-4-tert-butyl-N-methylaniline
CID 115243941
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-chloro-N-methylaniline
CID 84789895

Frequently Asked Questions

What is the IUPAC name of N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxy-N-methylaniline?
The IUPAC name of N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxy-N-methylaniline (CID 115243951) is N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxy-N-methylaniline.
What is the SMILES notation for N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxy-N-methylaniline?
The canonical SMILES for N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxy-N-methylaniline is COc1ccc(N(C)CC2(CN)CC2)cc1F.
What is the InChIKey of N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxy-N-methylaniline?
The InChIKey is AIRHUZIJMXBWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O/c1-16(9-13(8-15)5-6-13)10-3-4-12(17-2)11(14)7-10/h3-4,7H,5-6,8-9,15H2,1-2H3.
What are the key properties of N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxy-N-methylaniline?
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxy-N-methylaniline has a molecular weight of 238.31 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxy-N-methylaniline is sourced from PubChem (CID 115243951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).