N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine

C14H22FN3O2 — CID 103591456

IUPACN',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine
SMILESCCN(CC)CCCNc1cc(C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22FN3O2/c1-4-17(5-2)8-6-7-16-13-9-11(3)12(15)10-14(13)18(19)20/h9-10,16H,4-8H2,1-3H3
InChIKeySGEBKLZKFUDYTH-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.19
Rot. Bonds8

About N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine

N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine (PubChem CID 103591456) has the molecular formula C14H22FN3O2 and a molecular weight of 283.35 g/mol. Its IUPAC name is N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine
PubChem CID103591456
Molecular FormulaC14H22FN3O2
Molecular Weight283.35 g/mol
Exact Mass283.17
IUPAC NameN',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine
SMILESCCN(CC)CCCNc1cc(C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22FN3O2/c1-4-17(5-2)8-6-7-16-13-9-11(3)12(15)10-14(13)18(19)20/h9-10,16H,4-8H2,1-3H3
InChIKeySGEBKLZKFUDYTH-UHFFFAOYSA-N
XLogP3.19
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N',N'-diethyl-N-(4-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 115569606
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline
CID 103591828
4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline
CID 107816072
N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66101013
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110
4-fluoro-5-methyl-2-nitro-N-prop-2-enylaniline
CID 103591656
methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate
CID 103594320
N',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 60789823
3-(4,5-dimethyl-2-nitroanilino)propan-1-ol
CID 163261578
4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline
CID 103591637
1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
CID 103591758

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine (CID 103591456) is N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine is CCN(CC)CCCNc1cc(C)c(F)cc1[N+](=O)[O-].
What is the InChIKey of N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine?
The InChIKey is SGEBKLZKFUDYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2/c1-4-17(5-2)8-6-7-16-13-9-11(3)12(15)10-14(13)18(19)20/h9-10,16H,4-8H2,1-3H3.
What are the key properties of N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine?
N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine has a molecular weight of 283.35 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine is sourced from PubChem (CID 103591456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).