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

C18H21N3O3 — CID 91674371

IUPAC3-methyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
SMILESCc1cccc(NCc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H21N3O3/c1-14-3-2-4-16(11-14)19-13-15-5-6-17(18(12-15)21(22)23)20-7-9-24-10-8-20/h2-6,11-12,19H,7-10,13H2,1H3
InChIKeyWYONLYVXIPSSRJ-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.35
Rot. Bonds5

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

3-methyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline (PubChem CID 91674371) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-methyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3-methyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
PubChem CID91674371
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name3-methyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
SMILESCc1cccc(NCc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H21N3O3/c1-14-3-2-4-16(11-14)19-13-15-5-6-17(18(12-15)21(22)23)20-7-9-24-10-8-20/h2-6,11-12,19H,7-10,13H2,1H3
InChIKeyWYONLYVXIPSSRJ-UHFFFAOYSA-N
XLogP3.35
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.35
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-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline
CID 91674445
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
CID 91674372
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
N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436805
4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine
CID 170863085
5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 7325755
2-(4-methylphenoxy)-N-(4-morpholin-4-yl-3-nitrophenyl)acetamide
CID 17127189
4-butyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline
CID 91674493
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline?
The IUPAC name of 3-methyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline (CID 91674371) is 3-methyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3-methyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline?
The canonical SMILES for 3-methyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline is Cc1cccc(NCc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-methyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline?
The InChIKey is WYONLYVXIPSSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-14-3-2-4-16(11-14)19-13-15-5-6-17(18(12-15)21(22)23)20-7-9-24-10-8-20/h2-6,11-12,19H,7-10,13H2,1H3.
What are the key properties of 3-methyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline?
3-methyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline has a molecular weight of 327.38 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 91674371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).