3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine

C14H22N4O2 — CID 80778168

IUPAC3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCCN1CCCC1CNc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N4O2/c1-3-17-6-4-5-13(17)10-16-12-7-11(15-2)8-14(9-12)18(19)20/h7-9,13,15-16H,3-6,10H2,1-2H3
InChIKeyDZQOGXMMUUOFPE-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.53
Rot. Bonds6

About 3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine

3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine (PubChem CID 80778168) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
PubChem CID80778168
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCCN1CCCC1CNc1cc(NC)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N4O2/c1-3-17-6-4-5-13(17)10-16-12-7-11(15-2)8-14(9-12)18(19)20/h7-9,13,15-16H,3-6,10H2,1-2H3
InChIKeyDZQOGXMMUUOFPE-UHFFFAOYSA-N
XLogP2.53
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitro-1H-benzimidazol-2-amine
CID 78911140
3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline
CID 133424663
3-[[3-(methylamino)-5-nitroanilino]methyl]cyclopentan-1-ol
CID 106138042
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 127266419
3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80783944
3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80846115
4-(difluoromethylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aniline
CID 43455316
3-amino-5-[(1-ethylpyrrolidin-2-yl)methylamino]benzenesulfonamide
CID 60987259
N-[(1-ethylpiperidin-4-yl)methyl]-3-hydrazinyl-5-nitroaniline
CID 80902144
1-(1-ethylpyrrolidin-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine
CID 43764769
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide
CID 43317557

Frequently Asked Questions

What is the IUPAC name of 3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine (CID 80778168) is 3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine is CCN1CCCC1CNc1cc(NC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
The InChIKey is DZQOGXMMUUOFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-3-17-6-4-5-13(17)10-16-12-7-11(15-2)8-14(9-12)18(19)20/h7-9,13,15-16H,3-6,10H2,1-2H3.
What are the key properties of 3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine?
3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine has a molecular weight of 278.36 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80778168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).