2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-5-nitrobenzaldehyde

C15H21N3O3 — CID 79309983

IUPAC2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-5-nitrobenzaldehyde
SMILESCCN1CCCC1CN(C)c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C15H21N3O3/c1-3-17-8-4-5-14(17)10-16(2)15-7-6-13(18(20)21)9-12(15)11-19/h6-7,9,11,14H,3-5,8,10H2,1-2H3
InChIKeyYCKBCAKMMZUCGA-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.33
Rot. Bonds6

About 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-5-nitrobenzaldehyde

2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-5-nitrobenzaldehyde (PubChem CID 79309983) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-5-nitrobenzaldehyde
PubChem CID79309983
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-5-nitrobenzaldehyde
SMILESCCN1CCCC1CN(C)c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C15H21N3O3/c1-3-17-8-4-5-14(17)10-16(2)15-7-6-13(18(20)21)9-12(15)11-19/h6-7,9,11,14H,3-5,8,10H2,1-2H3
InChIKeyYCKBCAKMMZUCGA-UHFFFAOYSA-N
XLogP2.33
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde
CID 62860800
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline
CID 104839087
2-[methyl(propyl)amino]-5-nitrobenzaldehyde
CID 43271406
2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzonitrile
CID 79314436
5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]thiophene-2-carbaldehyde
CID 79313530
1-[5-bromo-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanone
CID 82966904
2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde
CID 43273066
4-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,2-dimethylaniline
CID 79319977
2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-nitrobenzaldehyde
CID 66056408
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide
CID 43317557
[4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-fluorophenyl]methanol
CID 79319283
2-(aminomethyl)-4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylaniline
CID 79304544

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-5-nitrobenzaldehyde?
The IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-5-nitrobenzaldehyde (CID 79309983) is 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-5-nitrobenzaldehyde is CCN1CCCC1CN(C)c1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-5-nitrobenzaldehyde?
The InChIKey is YCKBCAKMMZUCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-17-8-4-5-14(17)10-16(2)15-7-6-13(18(20)21)9-12(15)11-19/h6-7,9,11,14H,3-5,8,10H2,1-2H3.
What are the key properties of 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-5-nitrobenzaldehyde?
2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-5-nitrobenzaldehyde has a molecular weight of 291.35 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-5-nitrobenzaldehyde is sourced from PubChem (CID 79309983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).