1-N-[2-(dimethylamino)ethyl]-4-fluoro-5-propoxy-1-N-propylbenzene-1,2-diamine

C16H28FN3O — CID 63592798

IUPAC1-N-[2-(dimethylamino)ethyl]-4-fluoro-5-propoxy-1-N-propylbenzene-1,2-diamine
SMILESCCCOc1cc(N(CCC)CCN(C)C)c(N)cc1F
InChIInChI=1S/C16H28FN3O/c1-5-7-20(9-8-19(3)4)15-12-16(21-10-6-2)13(17)11-14(15)18/h11-12H,5-10,18H2,1-4H3
InChIKeyCWPOTKRFRZUFCF-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.97
Rot. Bonds9

About 1-N-[2-(dimethylamino)ethyl]-4-fluoro-5-propoxy-1-N-propylbenzene-1,2-diamine

1-N-[2-(dimethylamino)ethyl]-4-fluoro-5-propoxy-1-N-propylbenzene-1,2-diamine (PubChem CID 63592798) has the molecular formula C16H28FN3O and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-4-fluoro-5-propoxy-1-N-propylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(dimethylamino)ethyl]-4-fluoro-5-propoxy-1-N-propylbenzene-1,2-diamine
PubChem CID63592798
Molecular FormulaC16H28FN3O
Molecular Weight297.42 g/mol
Exact Mass297.22
IUPAC Name1-N-[2-(dimethylamino)ethyl]-4-fluoro-5-propoxy-1-N-propylbenzene-1,2-diamine
SMILESCCCOc1cc(N(CCC)CCN(C)C)c(N)cc1F
InChIInChI=1S/C16H28FN3O/c1-5-7-20(9-8-19(3)4)15-12-16(21-10-6-2)13(17)11-14(15)18/h11-12H,5-10,18H2,1-4H3
InChIKeyCWPOTKRFRZUFCF-UHFFFAOYSA-N
XLogP2.97
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.97
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

2-(2-amino-N-butyl-4-fluoro-5-propoxyanilino)ethanol
CID 63592250
4-ethoxy-5-fluoro-2-N-methyl-2-N-propylbenzene-1,2-diamine
CID 63594460
2-(2-amino-4-fluoro-N-methyl-5-propoxyanilino)acetamide
CID 63592936
2-[2-amino-5-ethoxy-4-fluoro-N-(2-hydroxyethyl)anilino]ethanol
CID 63593222
2-N-[2-(dimethylamino)ethyl]-4-fluoro-2-N-propylbenzene-1,2-diamine
CID 62378190
1-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methoxy-1-N-(2-methylpropyl)benzene-1,2-diamine
CID 63597494
4-fluoro-1-N-(2-methylpropyl)-1-N-propan-2-yl-5-propoxybenzene-1,2-diamine
CID 63591731
3-(2-amino-4-fluoro-N-methyl-5-propoxyanilino)butanenitrile
CID 63591941
2-[2-amino-4-fluoro-N-(2-methylpropyl)-5-propoxyanilino]acetamide
CID 63591734
1-N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-1-N-methyl-5-propoxybenzene-1,2-diamine
CID 63594095
4-fluoro-5-methoxy-1-N,1-N-bis(2-methoxyethyl)benzene-1,2-diamine
CID 63597825
4-butoxy-5-fluorobenzene-1,2-diamine
CID 170437526

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)ethyl]-4-fluoro-5-propoxy-1-N-propylbenzene-1,2-diamine?
The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-4-fluoro-5-propoxy-1-N-propylbenzene-1,2-diamine (CID 63592798) is 1-N-[2-(dimethylamino)ethyl]-4-fluoro-5-propoxy-1-N-propylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-4-fluoro-5-propoxy-1-N-propylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-4-fluoro-5-propoxy-1-N-propylbenzene-1,2-diamine is CCCOc1cc(N(CCC)CCN(C)C)c(N)cc1F.
What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-4-fluoro-5-propoxy-1-N-propylbenzene-1,2-diamine?
The InChIKey is CWPOTKRFRZUFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28FN3O/c1-5-7-20(9-8-19(3)4)15-12-16(21-10-6-2)13(17)11-14(15)18/h11-12H,5-10,18H2,1-4H3.
What are the key properties of 1-N-[2-(dimethylamino)ethyl]-4-fluoro-5-propoxy-1-N-propylbenzene-1,2-diamine?
1-N-[2-(dimethylamino)ethyl]-4-fluoro-5-propoxy-1-N-propylbenzene-1,2-diamine has a molecular weight of 297.42 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(dimethylamino)ethyl]-4-fluoro-5-propoxy-1-N-propylbenzene-1,2-diamine is sourced from PubChem (CID 63592798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).