3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline

C19H23N3O3 — CID 91674372

IUPAC3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
SMILESCc1ccc(NCc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C19H23N3O3/c1-14-3-5-17(11-15(14)2)20-13-16-4-6-18(19(12-16)22(23)24)21-7-9-25-10-8-21/h3-6,11-12,20H,7-10,13H2,1-2H3
InChIKeyVTOLTAAOZCMODB-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.66
Rot. Bonds5

About 3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline

3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline (PubChem CID 91674372) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
PubChem CID91674372
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
SMILESCc1ccc(NCc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C19H23N3O3/c1-14-3-5-17(11-15(14)2)20-13-16-4-6-18(19(12-16)22(23)24)21-7-9-25-10-8-21/h3-6,11-12,20H,7-10,13H2,1-2H3
InChIKeyVTOLTAAOZCMODB-UHFFFAOYSA-N
XLogP3.66
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
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

3-methyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
CID 91674371
4-butyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
CID 91674380
N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]naphthalen-1-amine
CID 91674377
N-[(4-methoxy-3-nitrophenyl)methyl]-3-morpholin-4-ylaniline
CID 71913653
(4-morpholin-4-yl-3-nitrophenyl)methanol chloride
CID 45108369
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127219
3-methyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline
CID 91674445
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline
CID 106817045
N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436805
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
4-butyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline
CID 91674493
4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine
CID 170863085

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline?
The IUPAC name of 3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline (CID 91674372) is 3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline?
The canonical SMILES for 3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline is Cc1ccc(NCc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline?
The InChIKey is VTOLTAAOZCMODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-14-3-5-17(11-15(14)2)20-13-16-4-6-18(19(12-16)22(23)24)21-7-9-25-10-8-21/h3-6,11-12,20H,7-10,13H2,1-2H3.
What are the key properties of 3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline?
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline has a molecular weight of 341.41 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 91674372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).