4-fluoro-1-N-[(E)-pent-3-enyl]-5-propan-2-yloxybenzene-1,2-diamine

C14H21FN2O — CID 113465312

IUPAC4-fluoro-1-N-[(E)-pent-3-enyl]-5-propan-2-yloxybenzene-1,2-diamine
SMILESC/C=C/CCNc1cc(OC(C)C)c(F)cc1N
InChIInChI=1S/C14H21FN2O/c1-4-5-6-7-17-13-9-14(18-10(2)3)11(15)8-12(13)16/h4-5,8-10,17H,6-7,16H2,1-3H3/b5-4+
InChIKeyJWPJVDTVKNOEIA-SNAWJCMRSA-N
MW252.33 g/mol
LogP3.57
Rot. Bonds6

About 4-fluoro-1-N-[(E)-pent-3-enyl]-5-propan-2-yloxybenzene-1,2-diamine

4-fluoro-1-N-[(E)-pent-3-enyl]-5-propan-2-yloxybenzene-1,2-diamine (PubChem CID 113465312) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 4-fluoro-1-N-[(E)-pent-3-enyl]-5-propan-2-yloxybenzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-1-N-[(E)-pent-3-enyl]-5-propan-2-yloxybenzene-1,2-diamine
PubChem CID113465312
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name4-fluoro-1-N-[(E)-pent-3-enyl]-5-propan-2-yloxybenzene-1,2-diamine
SMILESC/C=C/CCNc1cc(OC(C)C)c(F)cc1N
InChIInChI=1S/C14H21FN2O/c1-4-5-6-7-17-13-9-14(18-10(2)3)11(15)8-12(13)16/h4-5,8-10,17H,6-7,16H2,1-3H3/b5-4+
InChIKeyJWPJVDTVKNOEIA-SNAWJCMRSA-N
XLogP3.57
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.57
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-1-N-(2-methylpropyl)-5-propan-2-yloxybenzene-1,2-diamine
CID 63592733
2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)ethylurea
CID 83116533
1-N-[2-(dimethylamino)propyl]-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 55217444
4-fluoro-5-propan-2-yloxy-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine
CID 64545724
2-(2-amino-4-fluoro-5-propan-2-yloxyanilino)-N,N-dimethylethanesulfonamide
CID 106334507
4-fluoro-1-N-[(4-fluorophenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63594336
1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63591848
1-[(2-amino-4-fluoro-5-propan-2-yloxyanilino)methyl]cyclopentan-1-ol
CID 65102598
4-fluoro-1-N-(1-methoxypropan-2-yl)-5-propan-2-yloxybenzene-1,2-diamine
CID 55216085
4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63592243
1-N-(2,2-dimethylcyclopropyl)-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63593496
1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 79230520

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-N-[(E)-pent-3-enyl]-5-propan-2-yloxybenzene-1,2-diamine?
The IUPAC name of 4-fluoro-1-N-[(E)-pent-3-enyl]-5-propan-2-yloxybenzene-1,2-diamine (CID 113465312) is 4-fluoro-1-N-[(E)-pent-3-enyl]-5-propan-2-yloxybenzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-1-N-[(E)-pent-3-enyl]-5-propan-2-yloxybenzene-1,2-diamine?
The canonical SMILES for 4-fluoro-1-N-[(E)-pent-3-enyl]-5-propan-2-yloxybenzene-1,2-diamine is C/C=C/CCNc1cc(OC(C)C)c(F)cc1N.
What is the InChIKey of 4-fluoro-1-N-[(E)-pent-3-enyl]-5-propan-2-yloxybenzene-1,2-diamine?
The InChIKey is JWPJVDTVKNOEIA-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-4-5-6-7-17-13-9-14(18-10(2)3)11(15)8-12(13)16/h4-5,8-10,17H,6-7,16H2,1-3H3/b5-4+.
What are the key properties of 4-fluoro-1-N-[(E)-pent-3-enyl]-5-propan-2-yloxybenzene-1,2-diamine?
4-fluoro-1-N-[(E)-pent-3-enyl]-5-propan-2-yloxybenzene-1,2-diamine has a molecular weight of 252.33 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-N-[(E)-pent-3-enyl]-5-propan-2-yloxybenzene-1,2-diamine is sourced from PubChem (CID 113465312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).