3-N-(1-cyclopropylpyrrolidin-3-yl)-1-N-ethyl-2-nitrobenzene-1,3-diamine

C15H22N4O2 — CID 80792318

IUPAC3-N-(1-cyclopropylpyrrolidin-3-yl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(NC2CCN(C3CC3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O2/c1-2-16-13-4-3-5-14(15(13)19(20)21)17-11-8-9-18(10-11)12-6-7-12/h3-5,11-12,16-17H,2,6-10H2,1H3
InChIKeyRTLRYLHCSNBPFC-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.68
Rot. Bonds6

About 3-N-(1-cyclopropylpyrrolidin-3-yl)-1-N-ethyl-2-nitrobenzene-1,3-diamine

3-N-(1-cyclopropylpyrrolidin-3-yl)-1-N-ethyl-2-nitrobenzene-1,3-diamine (PubChem CID 80792318) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 3-N-(1-cyclopropylpyrrolidin-3-yl)-1-N-ethyl-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1-cyclopropylpyrrolidin-3-yl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
PubChem CID80792318
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name3-N-(1-cyclopropylpyrrolidin-3-yl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(NC2CCN(C3CC3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O2/c1-2-16-13-4-3-5-14(15(13)19(20)21)17-11-8-9-18(10-11)12-6-7-12/h3-5,11-12,16-17H,2,6-10H2,1H3
InChIKeyRTLRYLHCSNBPFC-UHFFFAOYSA-N
XLogP2.68
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.68
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-(3-chloro-2-nitrophenyl)-1-cyclopropylpyrrolidin-3-amine
CID 104835856
1-N-ethyl-3-N-(4-ethylcyclohexyl)-2-nitrobenzene-1,3-diamine
CID 80780765
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80784463
N-(3-chloro-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 113458877
1-cyclopropyl-N-(2-fluoro-6-nitrophenyl)pyrrolidin-3-amine
CID 81309720
N-cyclopropyl-2-[3-(ethylamino)-2-nitroanilino]acetamide
CID 80792309
1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 133366730
1-[3-(ethylamino)-2-nitrophenyl]pyrrolidine-3,4-diol
CID 106674514
1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80777995
N-ethyl-3-(2-methylpiperidin-1-yl)-2-nitroaniline
CID 80767175
2-[(1-cyclopropylpyrrolidin-3-yl)amino]-5-nitrobenzonitrile
CID 47807763

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-cyclopropylpyrrolidin-3-yl)-1-N-ethyl-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(1-cyclopropylpyrrolidin-3-yl)-1-N-ethyl-2-nitrobenzene-1,3-diamine (CID 80792318) is 3-N-(1-cyclopropylpyrrolidin-3-yl)-1-N-ethyl-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(1-cyclopropylpyrrolidin-3-yl)-1-N-ethyl-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(1-cyclopropylpyrrolidin-3-yl)-1-N-ethyl-2-nitrobenzene-1,3-diamine is CCNc1cccc(NC2CCN(C3CC3)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-N-(1-cyclopropylpyrrolidin-3-yl)-1-N-ethyl-2-nitrobenzene-1,3-diamine?
The InChIKey is RTLRYLHCSNBPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-2-16-13-4-3-5-14(15(13)19(20)21)17-11-8-9-18(10-11)12-6-7-12/h3-5,11-12,16-17H,2,6-10H2,1H3.
What are the key properties of 3-N-(1-cyclopropylpyrrolidin-3-yl)-1-N-ethyl-2-nitrobenzene-1,3-diamine?
3-N-(1-cyclopropylpyrrolidin-3-yl)-1-N-ethyl-2-nitrobenzene-1,3-diamine has a molecular weight of 290.37 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-cyclopropylpyrrolidin-3-yl)-1-N-ethyl-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80792318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).