2-nitro-3-N-(1-piperidin-1-ylpropan-2-yl)benzene-1,3-diamine

C14H22N4O2 — CID 80802240

IUPAC2-nitro-3-N-(1-piperidin-1-ylpropan-2-yl)benzene-1,3-diamine
SMILESCC(CN1CCCCC1)Nc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O2/c1-11(10-17-8-3-2-4-9-17)16-13-7-5-6-12(15)14(13)18(19)20/h5-7,11,16H,2-4,8-10,15H2,1H3
InChIKeyCTLIEWOVJYFUJG-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.46
Rot. Bonds5

About 2-nitro-3-N-(1-piperidin-1-ylpropan-2-yl)benzene-1,3-diamine

2-nitro-3-N-(1-piperidin-1-ylpropan-2-yl)benzene-1,3-diamine (PubChem CID 80802240) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-nitro-3-N-(1-piperidin-1-ylpropan-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name2-nitro-3-N-(1-piperidin-1-ylpropan-2-yl)benzene-1,3-diamine
PubChem CID80802240
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name2-nitro-3-N-(1-piperidin-1-ylpropan-2-yl)benzene-1,3-diamine
SMILESCC(CN1CCCCC1)Nc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O2/c1-11(10-17-8-3-2-4-9-17)16-13-7-5-6-12(15)14(13)18(19)20/h5-7,11,16H,2-4,8-10,15H2,1H3
InChIKeyCTLIEWOVJYFUJG-UHFFFAOYSA-N
XLogP2.46
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-N-(4-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80782613
2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile
CID 104716480
2-chloro-6-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline
CID 62085677
3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 104830497
2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline
CID 66092862
3-nitro-4-(1-piperidin-1-ylpropan-2-ylamino)benzaldehyde
CID 83105128
3-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzene-1,3-diamine
CID 80800289
3-nitro-2-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridine-2,6-diamine
CID 80800240
2-bromo-6-(1-piperidin-1-ylpropan-2-ylamino)benzoic acid
CID 114888005
2-(3-amino-2-nitroanilino)-N-ethylpropanamide
CID 80801017
3-chloro-2-nitro-N-(1-pyrazol-1-ylpropan-2-yl)aniline
CID 104835805
2-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid
CID 62232558

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-N-(1-piperidin-1-ylpropan-2-yl)benzene-1,3-diamine?
The IUPAC name of 2-nitro-3-N-(1-piperidin-1-ylpropan-2-yl)benzene-1,3-diamine (CID 80802240) is 2-nitro-3-N-(1-piperidin-1-ylpropan-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 2-nitro-3-N-(1-piperidin-1-ylpropan-2-yl)benzene-1,3-diamine?
The canonical SMILES for 2-nitro-3-N-(1-piperidin-1-ylpropan-2-yl)benzene-1,3-diamine is CC(CN1CCCCC1)Nc1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-N-(1-piperidin-1-ylpropan-2-yl)benzene-1,3-diamine?
The InChIKey is CTLIEWOVJYFUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-11(10-17-8-3-2-4-9-17)16-13-7-5-6-12(15)14(13)18(19)20/h5-7,11,16H,2-4,8-10,15H2,1H3.
What are the key properties of 2-nitro-3-N-(1-piperidin-1-ylpropan-2-yl)benzene-1,3-diamine?
2-nitro-3-N-(1-piperidin-1-ylpropan-2-yl)benzene-1,3-diamine has a molecular weight of 278.36 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-N-(1-piperidin-1-ylpropan-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 80802240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).