2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine

C14H22FN3O2 — CID 115980374

IUPAC2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CN(C)C)NCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22FN3O2/c1-10(2)14(9-17(3)4)16-8-11-5-12(15)7-13(6-11)18(19)20/h5-7,10,14,16H,8-9H2,1-4H3
InChIKeyPAHYIVPOVQNRJK-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.41
Rot. Bonds7

About 2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine

2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine (PubChem CID 115980374) has the molecular formula C14H22FN3O2 and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
PubChem CID115980374
Molecular FormulaC14H22FN3O2
Molecular Weight283.35 g/mol
Exact Mass283.17
IUPAC Name2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CN(C)C)NCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22FN3O2/c1-10(2)14(9-17(3)4)16-8-11-5-12(15)7-13(6-11)18(19)20/h5-7,10,14,16H,8-9H2,1-4H3
InChIKeyPAHYIVPOVQNRJK-UHFFFAOYSA-N
XLogP2.41
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(3,5-difluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 113338404
2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
CID 112646660
N-[(3-fluoro-5-nitrophenyl)methyl]heptan-2-amine
CID 112646705
N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 112646689
(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103954453
(1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 103954457
methyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate
CID 115980410
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine
CID 102698114
(1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine
CID 103954477
N-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
CID 112646749
1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol
CID 112648964
(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 103954488

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The IUPAC name of 2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine (CID 115980374) is 2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The canonical SMILES for 2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine is CC(C)C(CN(C)C)NCc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The InChIKey is PAHYIVPOVQNRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2/c1-10(2)14(9-17(3)4)16-8-11-5-12(15)7-13(6-11)18(19)20/h5-7,10,14,16H,8-9H2,1-4H3.
What are the key properties of 2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine has a molecular weight of 283.35 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine is sourced from PubChem (CID 115980374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).