4-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-3-nitrobenzaldehyde

C19H23N3O3 — CID 9108245

IUPAC4-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-3-nitrobenzaldehyde
SMILESCCN(CC)[C@@H](CNc1ccc(C=O)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H23N3O3/c1-3-21(4-2)19(16-8-6-5-7-9-16)13-20-17-11-10-15(14-23)12-18(17)22(24)25/h5-12,14,19-20H,3-4,13H2,1-2H3/t19-/m0/s1
InChIKeySYCUHNRFQXKZPS-IBGZPJMESA-N
MW341.41 g/mol
LogP3.90
Rot. Bonds9

About 4-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-3-nitrobenzaldehyde

4-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-3-nitrobenzaldehyde (PubChem CID 9108245) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-3-nitrobenzaldehyde
PubChem CID9108245
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name4-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-3-nitrobenzaldehyde
SMILESCCN(CC)[C@@H](CNc1ccc(C=O)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H23N3O3/c1-3-21(4-2)19(16-8-6-5-7-9-16)13-20-17-11-10-15(14-23)12-18(17)22(24)25/h5-12,14,19-20H,3-4,13H2,1-2H3/t19-/m0/s1
InChIKeySYCUHNRFQXKZPS-IBGZPJMESA-N
XLogP3.90
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.90
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-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzaldehyde
CID 9184277
4-(2-methoxypropylamino)-3-nitrobenzaldehyde
CID 102699055
3-nitro-4-(pentan-3-ylamino)benzaldehyde
CID 78907021
[(1S)-2-(4-formyl-2-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 9181779
3-(4-formyl-2-nitroanilino)-2-hydroxypropanamide
CID 106177769
3-nitro-4-(octylamino)benzaldehyde
CID 83108802
4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde
CID 114332727
4-(2,2-dimethylhydrazinyl)-3-nitrobenzaldehyde
CID 83107477
(1S)-N'-[2,4-bis(methylsulfonyl)phenyl]-N,N-diethyl-1-phenylethane-1,2-diamine
CID 25329889
4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde
CID 78906939
4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde
CID 78906942
4-[(2-fluorophenyl)methylamino]-3-nitrobenzaldehyde
CID 9112520

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-3-nitrobenzaldehyde (CID 9108245) is 4-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-3-nitrobenzaldehyde is CCN(CC)[C@@H](CNc1ccc(C=O)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 4-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-3-nitrobenzaldehyde?
The InChIKey is SYCUHNRFQXKZPS-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23N3O3/c1-3-21(4-2)19(16-8-6-5-7-9-16)13-20-17-11-10-15(14-23)12-18(17)22(24)25/h5-12,14,19-20H,3-4,13H2,1-2H3/t19-/m0/s1.
What are the key properties of 4-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-3-nitrobenzaldehyde?
4-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-3-nitrobenzaldehyde has a molecular weight of 341.41 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-3-nitrobenzaldehyde is sourced from PubChem (CID 9108245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).