4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine

C17H21FN2O — CID 63592243

IUPAC4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
SMILESCc1cccc(CNc2cc(OC(C)C)c(F)cc2N)c1
InChIInChI=1S/C17H21FN2O/c1-11(2)21-17-9-16(15(19)8-14(17)18)20-10-13-6-4-5-12(3)7-13/h4-9,11,20H,10,19H2,1-3H3
InChIKeyYHCVNHBUWVQXNI-UHFFFAOYSA-N
MW288.37 g/mol
LogP4.12
Rot. Bonds5

About 4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine

4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine (PubChem CID 63592243) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
PubChem CID63592243
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
SMILESCc1cccc(CNc2cc(OC(C)C)c(F)cc2N)c1
InChIInChI=1S/C17H21FN2O/c1-11(2)21-17-9-16(15(19)8-14(17)18)20-10-13-6-4-5-12(3)7-13/h4-9,11,20H,10,19H2,1-3H3
InChIKeyYHCVNHBUWVQXNI-UHFFFAOYSA-N
XLogP4.12
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63591848
4-fluoro-1-N-[(4-fluorophenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63594336
N-[(3-methylphenyl)methyl]-2-propan-2-yloxyaniline
CID 43739167
4-chloro-5-fluoro-1-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
CID 66077217
4-fluoro-1-N-(2-methylpropyl)-5-propan-2-yloxybenzene-1,2-diamine
CID 63592733
1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 79230520
4-fluoro-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63592246
4-fluoro-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63592421
1-N-[2-(dimethylamino)propyl]-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 55217444
N-[(3-methylphenyl)methyl]-3,4-di(propan-2-yloxy)aniline
CID 83961533
4-chloro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
CID 113315630
4-fluoro-5-propan-2-yloxy-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine
CID 64545724

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine?
The IUPAC name of 4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine (CID 63592243) is 4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine?
The canonical SMILES for 4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine is Cc1cccc(CNc2cc(OC(C)C)c(F)cc2N)c1.
What is the InChIKey of 4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine?
The InChIKey is YHCVNHBUWVQXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-11(2)21-17-9-16(15(19)8-14(17)18)20-10-13-6-4-5-12(3)7-13/h4-9,11,20H,10,19H2,1-3H3.
What are the key properties of 4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine?
4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine has a molecular weight of 288.37 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-N-[(3-methylphenyl)methyl]-5-propan-2-yloxybenzene-1,2-diamine is sourced from PubChem (CID 63592243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).