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

C12H17FN2O — CID 115243825

IUPACN-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(NCC2(CN)CC2)cc1F
InChIInChI=1S/C12H17FN2O/c1-16-11-3-2-9(6-10(11)13)15-8-12(7-14)4-5-12/h2-3,6,15H,4-5,7-8,14H2,1H3
InChIKeyLNRQXHLQVXCRGO-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.99
Rot. Bonds5

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

N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxyaniline (PubChem CID 115243825) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxyaniline.

Molecular Properties

Compound NameN-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxyaniline
PubChem CID115243825
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC NameN-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(NCC2(CN)CC2)cc1F
InChIInChI=1S/C12H17FN2O/c1-16-11-3-2-9(6-10(11)13)15-8-12(7-14)4-5-12/h2-3,6,15H,4-5,7-8,14H2,1H3
InChIKeyLNRQXHLQVXCRGO-UHFFFAOYSA-N
XLogP1.99
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.99
H-Bond Donors ≤ 52
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)cyclopropyl]methyl]-1-(5-fluoro-2-methoxyphenyl)methanamine
CID 115244075
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxy-N-methylaniline
CID 115243951
3-fluoro-4-methoxy-N-(2-methoxyethyl)aniline
CID 43380738
N-[[1-(aminomethyl)cyclopropyl]methyl]-2,4-dimethoxy-3-methylaniline
CID 115243877
N-(3-fluoro-4-methoxyphenyl)-2-methylbutane-1,4-diamine
CID 115202281
3-fluoro-4-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889797
3-fluoro-4-methoxy-N-prop-2-enylaniline
CID 62141069
3-fluoro-4-methoxy-N-methylaniline
CID 21307269
N-decyl-3-fluoro-4-methoxyaniline
CID 63489598
N-[[1-(aminomethyl)cyclopropyl]methyl]-2,4-dimethoxy-6-methylaniline
CID 115243916
N-[[1-(2-aminoethyl)cyclopropyl]methyl]-3-fluoro-4-methoxybenzamide
CID 114758932
[1-(3-fluoro-4-methoxyphenyl)cyclobutyl]methanamine
CID 131328420

Frequently Asked Questions

What is the IUPAC name of N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxyaniline?
The IUPAC name of N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxyaniline (CID 115243825) is N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxyaniline.
What is the SMILES notation for N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxyaniline?
The canonical SMILES for N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxyaniline is COc1ccc(NCC2(CN)CC2)cc1F.
What is the InChIKey of N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxyaniline?
The InChIKey is LNRQXHLQVXCRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-16-11-3-2-9(6-10(11)13)15-8-12(7-14)4-5-12/h2-3,6,15H,4-5,7-8,14H2,1H3.
What are the key properties of N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxyaniline?
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxyaniline has a molecular weight of 224.28 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 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-methoxyaniline is sourced from PubChem (CID 115243825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).