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

C21H27N3O3 — CID 91674380

IUPAC4-butyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
SMILESCCCCc1ccc(NCc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H27N3O3/c1-2-3-4-17-5-8-19(9-6-17)22-16-18-7-10-20(21(15-18)24(25)26)23-11-13-27-14-12-23/h5-10,15,22H,2-4,11-14,16H2,1H3
InChIKeyIFBZIJSAATUFGK-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.39
Rot. Bonds8

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

4-butyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline (PubChem CID 91674380) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-butyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name4-butyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
PubChem CID91674380
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name4-butyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
SMILESCCCCc1ccc(NCc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H27N3O3/c1-2-3-4-17-5-8-19(9-6-17)22-16-18-7-10-20(21(15-18)24(25)26)23-11-13-27-14-12-23/h5-10,15,22H,2-4,11-14,16H2,1H3
InChIKeyIFBZIJSAATUFGK-UHFFFAOYSA-N
XLogP4.39
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.39
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

4-butyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline
CID 91674493
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
CID 91674372
3-methyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
CID 91674371
4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine
CID 170863085
N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]naphthalen-1-amine
CID 91674377
(4-morpholin-4-yl-3-nitrophenyl)methanol chloride
CID 45108369
N-[(4-methoxy-3-nitrophenyl)methyl]-3-morpholin-4-ylaniline
CID 71913653
N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline
CID 43769059
4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127221
butyl 4-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate
CID 22778648
N-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145
3-methyl-N-[[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methyl]aniline
CID 91674445

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline?
The IUPAC name of 4-butyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline (CID 91674380) is 4-butyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 4-butyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline?
The canonical SMILES for 4-butyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline is CCCCc1ccc(NCc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-butyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline?
The InChIKey is IFBZIJSAATUFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-2-3-4-17-5-8-19(9-6-17)22-16-18-7-10-20(21(15-18)24(25)26)23-11-13-27-14-12-23/h5-10,15,22H,2-4,11-14,16H2,1H3.
What are the key properties of 4-butyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline?
4-butyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline has a molecular weight of 369.47 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 91674380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).