1-N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine

C14H19FN2O — CID 114152744

IUPAC1-N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(NCCC2=CCCC2)c(N)cc1F
InChIInChI=1S/C14H19FN2O/c1-18-14-9-13(12(16)8-11(14)15)17-7-6-10-4-2-3-5-10/h4,8-9,17H,2-3,5-7,16H2,1H3
InChIKeyHJHULDYWKNFCCC-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.33
Rot. Bonds5

About 1-N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine

1-N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine (PubChem CID 114152744) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
PubChem CID114152744
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name1-N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(NCCC2=CCCC2)c(N)cc1F
InChIInChI=1S/C14H19FN2O/c1-18-14-9-13(12(16)8-11(14)15)17-7-6-10-4-2-3-5-10/h4,8-9,17H,2-3,5-7,16H2,1H3
InChIKeyHJHULDYWKNFCCC-UHFFFAOYSA-N
XLogP3.33
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-[2-(cyclopenten-1-yl)ethyl]-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 106166218
1-N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 106166262
1-N-[2-(3,5-difluorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63599783
4,5-dichloro-2-N-[2-(cyclopenten-1-yl)ethyl]benzene-1,2-diamine
CID 106166084
4-fluoro-5-methoxy-1-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
CID 63597655
4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol
CID 106840294
4-fluoro-5-methoxy-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine
CID 106324734
1-N-[2-(cyclohexen-1-yl)ethyl]-4-methylbenzene-1,2-diamine
CID 107845952
4-fluoro-5-methoxy-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine
CID 63598542
1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 103460154
4-fluoro-5-methoxy-1-N-(3-morpholin-4-ylpropyl)benzene-1,2-diamine
CID 63599229
4-fluoro-5-methoxy-1-N-(2-methoxypropyl)benzene-1,2-diamine
CID 102694545

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine?
The IUPAC name of 1-N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine (CID 114152744) is 1-N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine is COc1cc(NCCC2=CCCC2)c(N)cc1F.
What is the InChIKey of 1-N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine?
The InChIKey is HJHULDYWKNFCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-18-14-9-13(12(16)8-11(14)15)17-7-6-10-4-2-3-5-10/h4,8-9,17H,2-3,5-7,16H2,1H3.
What are the key properties of 1-N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine?
1-N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine has a molecular weight of 250.32 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(cyclopenten-1-yl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine is sourced from PubChem (CID 114152744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).