3-nitro-4-(1-piperidin-1-ylpropan-2-ylamino)benzaldehyde

C15H21N3O3 — CID 83105128

IUPAC3-nitro-4-(1-piperidin-1-ylpropan-2-ylamino)benzaldehyde
SMILESCC(CN1CCCCC1)Nc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-12(10-17-7-3-2-4-8-17)16-14-6-5-13(11-19)9-15(14)18(20)21/h5-6,9,11-12,16H,2-4,7-8,10H2,1H3
InChIKeyZZHUCOVZRAERDN-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.69
Rot. Bonds6

About 3-nitro-4-(1-piperidin-1-ylpropan-2-ylamino)benzaldehyde

3-nitro-4-(1-piperidin-1-ylpropan-2-ylamino)benzaldehyde (PubChem CID 83105128) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-nitro-4-(1-piperidin-1-ylpropan-2-ylamino)benzaldehyde.

Molecular Properties

Compound Name3-nitro-4-(1-piperidin-1-ylpropan-2-ylamino)benzaldehyde
PubChem CID83105128
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-nitro-4-(1-piperidin-1-ylpropan-2-ylamino)benzaldehyde
SMILESCC(CN1CCCCC1)Nc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-12(10-17-7-3-2-4-8-17)16-14-6-5-13(11-19)9-15(14)18(20)21/h5-6,9,11-12,16H,2-4,7-8,10H2,1H3
InChIKeyZZHUCOVZRAERDN-UHFFFAOYSA-N
XLogP2.69
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde
CID 78906939
4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde
CID 83187762
4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline
CID 60964780
3-nitro-4-(pentan-3-ylamino)benzaldehyde
CID 78907021
2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline
CID 66092862
4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde
CID 78906904
4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde
CID 83108306
2-chloro-6-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline
CID 62085677
4-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline
CID 62994736
2-nitro-3-N-(1-piperidin-1-ylpropan-2-yl)benzene-1,3-diamine
CID 80802240
ethyl 2-(4-formyl-2-nitroanilino)propanoate
CID 83105127
4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde
CID 115279399

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(1-piperidin-1-ylpropan-2-ylamino)benzaldehyde?
The IUPAC name of 3-nitro-4-(1-piperidin-1-ylpropan-2-ylamino)benzaldehyde (CID 83105128) is 3-nitro-4-(1-piperidin-1-ylpropan-2-ylamino)benzaldehyde.
What is the SMILES notation for 3-nitro-4-(1-piperidin-1-ylpropan-2-ylamino)benzaldehyde?
The canonical SMILES for 3-nitro-4-(1-piperidin-1-ylpropan-2-ylamino)benzaldehyde is CC(CN1CCCCC1)Nc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-(1-piperidin-1-ylpropan-2-ylamino)benzaldehyde?
The InChIKey is ZZHUCOVZRAERDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-12(10-17-7-3-2-4-8-17)16-14-6-5-13(11-19)9-15(14)18(20)21/h5-6,9,11-12,16H,2-4,7-8,10H2,1H3.
What are the key properties of 3-nitro-4-(1-piperidin-1-ylpropan-2-ylamino)benzaldehyde?
3-nitro-4-(1-piperidin-1-ylpropan-2-ylamino)benzaldehyde has a molecular weight of 291.35 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(1-piperidin-1-ylpropan-2-ylamino)benzaldehyde is sourced from PubChem (CID 83105128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).