1-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-5-methylbenzene-1,2-diamine

C13H19FN2O — CID 114097592

IUPAC1-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCc1cc(NCCOCC2CC2)c(N)cc1F
InChIInChI=1S/C13H19FN2O/c1-9-6-13(12(15)7-11(9)14)16-4-5-17-8-10-2-3-10/h6-7,10,16H,2-5,8,15H2,1H3
InChIKeyKDHGDYICXNUPGV-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.55
Rot. Bonds6

About 1-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-5-methylbenzene-1,2-diamine

1-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-5-methylbenzene-1,2-diamine (PubChem CID 114097592) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-5-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-5-methylbenzene-1,2-diamine
PubChem CID114097592
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name1-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCc1cc(NCCOCC2CC2)c(N)cc1F
InChIInChI=1S/C13H19FN2O/c1-9-6-13(12(15)7-11(9)14)16-4-5-17-8-10-2-3-10/h6-7,10,16H,2-5,8,15H2,1H3
InChIKeyKDHGDYICXNUPGV-UHFFFAOYSA-N
XLogP2.55
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(2-amino-4-fluoro-5-methylanilino)methyl]cyclohexan-1-ol
CID 106120184
1-N-[(1-ethylpiperidin-4-yl)methyl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590215
4-chloro-1-N-[2-(cyclohexylmethoxy)ethyl]-5-ethylbenzene-1,2-diamine
CID 166558335
4-fluoro-1-N-hexyl-5-methylbenzene-1,2-diamine
CID 103590438
2-(2-amino-4-fluoro-5-methylanilino)ethanesulfonamide
CID 103589964
3-(2-amino-4-fluoro-5-methylanilino)propanamide
CID 103589966
4-fluoro-5-methyl-1-N-(2-methylprop-2-enyl)benzene-1,2-diamine
CID 103590813
4-[2-(cyclopropylmethoxy)ethylamino]-3-methylbenzoic acid
CID 114098189
4-fluoro-1-N-(3-methoxy-2-methylpropyl)-5-methylbenzene-1,2-diamine
CID 103590251
ethyl 4-(2-amino-4-fluoro-5-methylanilino)butanoate
CID 103590466
1-N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 106166262
1-N-cyclopentyl-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589776

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-5-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-5-methylbenzene-1,2-diamine (CID 114097592) is 1-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-5-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-5-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-5-methylbenzene-1,2-diamine is Cc1cc(NCCOCC2CC2)c(N)cc1F.
What is the InChIKey of 1-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-5-methylbenzene-1,2-diamine?
The InChIKey is KDHGDYICXNUPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O/c1-9-6-13(12(15)7-11(9)14)16-4-5-17-8-10-2-3-10/h6-7,10,16H,2-5,8,15H2,1H3.
What are the key properties of 1-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-5-methylbenzene-1,2-diamine?
1-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-5-methylbenzene-1,2-diamine has a molecular weight of 238.31 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(cyclopropylmethoxy)ethyl]-4-fluoro-5-methylbenzene-1,2-diamine is sourced from PubChem (CID 114097592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).