1-N-[3-(dimethylamino)propyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine

C13H22FN3O — CID 63695499

IUPAC1-N-[3-(dimethylamino)propyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
SMILESCOc1cc(N(C)CCCN(C)C)c(N)cc1F
InChIInChI=1S/C13H22FN3O/c1-16(2)6-5-7-17(3)12-9-13(18-4)10(14)8-11(12)15/h8-9H,5-7,15H2,1-4H3
InChIKeySSAYBSIKAIIDIF-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.80
Rot. Bonds6

About 1-N-[3-(dimethylamino)propyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine

1-N-[3-(dimethylamino)propyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine (PubChem CID 63695499) has the molecular formula C13H22FN3O and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-N-[3-(dimethylamino)propyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[3-(dimethylamino)propyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
PubChem CID63695499
Molecular FormulaC13H22FN3O
Molecular Weight255.34 g/mol
Exact Mass255.17
IUPAC Name1-N-[3-(dimethylamino)propyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
SMILESCOc1cc(N(C)CCCN(C)C)c(N)cc1F
InChIInChI=1S/C13H22FN3O/c1-16(2)6-5-7-17(3)12-9-13(18-4)10(14)8-11(12)15/h8-9H,5-7,15H2,1-4H3
InChIKeySSAYBSIKAIIDIF-UHFFFAOYSA-N
XLogP1.80
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methoxy-1-N-(2-methylpropyl)benzene-1,2-diamine
CID 63597494
1-N-[(4-ethylphenyl)methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
CID 63600105
4-fluoro-5-methoxy-1-N,1-N-bis(2-methoxyethyl)benzene-1,2-diamine
CID 63597825
1-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
CID 105414098
4-ethoxy-5-fluoro-2-N-methyl-2-N-propylbenzene-1,2-diamine
CID 63594460
2-fluoro-5-methoxy-1-N-methyl-1-N-(3-phenylpropyl)benzene-1,4-diamine
CID 107258842
4-(difluoromethoxy)-5-fluoro-2-N-methyl-2-N-(3-methylbutyl)benzene-1,2-diamine
CID 63592425
1-N-[1-(dimethylamino)propan-2-yl]-1-N-ethyl-4-fluoro-5-methoxybenzene-1,2-diamine
CID 103187578
4-fluoro-5-methoxy-1-N-methyl-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 55215876
2,5-difluoro-4-methoxyaniline
CID 45090681
2-(2-amino-N-butyl-4-fluoro-5-methoxyanilino)acetamide
CID 55216070
4-bromo-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66111537

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(dimethylamino)propyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-[3-(dimethylamino)propyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine (CID 63695499) is 1-N-[3-(dimethylamino)propyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[3-(dimethylamino)propyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[3-(dimethylamino)propyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine is COc1cc(N(C)CCCN(C)C)c(N)cc1F.
What is the InChIKey of 1-N-[3-(dimethylamino)propyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine?
The InChIKey is SSAYBSIKAIIDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3O/c1-16(2)6-5-7-17(3)12-9-13(18-4)10(14)8-11(12)15/h8-9H,5-7,15H2,1-4H3.
What are the key properties of 1-N-[3-(dimethylamino)propyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine?
1-N-[3-(dimethylamino)propyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine has a molecular weight of 255.34 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(dimethylamino)propyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 63695499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).