N-[(4-methoxy-3-nitrophenyl)methyl]-3-morpholin-4-ylaniline

C18H21N3O4 — CID 71913653

IUPACN-[(4-methoxy-3-nitrophenyl)methyl]-3-morpholin-4-ylaniline
SMILESCOc1ccc(CNc2cccc(N3CCOCC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4/c1-24-18-6-5-14(11-17(18)21(22)23)13-19-15-3-2-4-16(12-15)20-7-9-25-10-8-20/h2-6,11-12,19H,7-10,13H2,1H3
InChIKeyDCNMKOBPJDPCNR-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.05
Rot. Bonds6

About N-[(4-methoxy-3-nitrophenyl)methyl]-3-morpholin-4-ylaniline

N-[(4-methoxy-3-nitrophenyl)methyl]-3-morpholin-4-ylaniline (PubChem CID 71913653) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is N-[(4-methoxy-3-nitrophenyl)methyl]-3-morpholin-4-ylaniline.

Molecular Properties

Compound NameN-[(4-methoxy-3-nitrophenyl)methyl]-3-morpholin-4-ylaniline
PubChem CID71913653
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC NameN-[(4-methoxy-3-nitrophenyl)methyl]-3-morpholin-4-ylaniline
SMILESCOc1ccc(CNc2cccc(N3CCOCC3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4/c1-24-18-6-5-14(11-17(18)21(22)23)13-19-15-3-2-4-16(12-15)20-7-9-25-10-8-20/h2-6,11-12,19H,7-10,13H2,1H3
InChIKeyDCNMKOBPJDPCNR-UHFFFAOYSA-N
XLogP3.05
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(4-methoxy-3-nitrophenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 75385107
3-methyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
CID 91674371
3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29037853
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
CID 91674372
N-[(4-methoxy-3-nitrophenyl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline
CID 97236732
4-bromo-1-methoxy-2-nitrobenzene;4-(4-methoxy-3-nitrophenyl)morpholine
CID 162166043
4-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29053395
4-butyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
CID 91674380
N-ethyl-3-morpholin-4-ylaniline
CID 22605665
N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]naphthalen-1-amine
CID 91674377
4-(3,4-dimethoxyphenyl)-N-(3-morpholin-4-ylphenyl)butanamide
CID 110612957
4-methoxy-3-methyl-N-(3-morpholin-4-ylphenyl)benzenesulfonamide
CID 110362395

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]-3-morpholin-4-ylaniline?
The IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]-3-morpholin-4-ylaniline (CID 71913653) is N-[(4-methoxy-3-nitrophenyl)methyl]-3-morpholin-4-ylaniline.
What is the SMILES notation for N-[(4-methoxy-3-nitrophenyl)methyl]-3-morpholin-4-ylaniline?
The canonical SMILES for N-[(4-methoxy-3-nitrophenyl)methyl]-3-morpholin-4-ylaniline is COc1ccc(CNc2cccc(N3CCOCC3)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-methoxy-3-nitrophenyl)methyl]-3-morpholin-4-ylaniline?
The InChIKey is DCNMKOBPJDPCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-24-18-6-5-14(11-17(18)21(22)23)13-19-15-3-2-4-16(12-15)20-7-9-25-10-8-20/h2-6,11-12,19H,7-10,13H2,1H3.
What are the key properties of N-[(4-methoxy-3-nitrophenyl)methyl]-3-morpholin-4-ylaniline?
N-[(4-methoxy-3-nitrophenyl)methyl]-3-morpholin-4-ylaniline has a molecular weight of 343.38 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-nitrophenyl)methyl]-3-morpholin-4-ylaniline is sourced from PubChem (CID 71913653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).