N-[(4-chloro-3-nitrophenyl)methyl]-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethanamine

C18H22ClN3O4 — CID 120509324

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethanamine
SMILESCc1ccc(C(CNCc2ccc(Cl)c([N+](=O)[O-])c2)N2CCOCC2)o1
InChIInChI=1S/C18H22ClN3O4/c1-13-2-5-18(26-13)17(21-6-8-25-9-7-21)12-20-11-14-3-4-15(19)16(10-14)22(23)24/h2-5,10,17,20H,6-9,11-12H2,1H3
InChIKeyPMGSHGCARSUTGR-UHFFFAOYSA-N
MW379.84 g/mol
LogP3.31
Rot. Bonds7

About N-[(4-chloro-3-nitrophenyl)methyl]-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethanamine

N-[(4-chloro-3-nitrophenyl)methyl]-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethanamine (PubChem CID 120509324) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethanamine
PubChem CID120509324
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethanamine
SMILESCc1ccc(C(CNCc2ccc(Cl)c([N+](=O)[O-])c2)N2CCOCC2)o1
InChIInChI=1S/C18H22ClN3O4/c1-13-2-5-18(26-13)17(21-6-8-25-9-7-21)12-20-11-14-3-4-15(19)16(10-14)22(23)24/h2-5,10,17,20H,6-9,11-12H2,1H3
InChIKeyPMGSHGCARSUTGR-UHFFFAOYSA-N
XLogP3.31
TPSA80.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 53.31
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-[(3-fluoro-4-methylphenyl)methyl]-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethanamine
CID 119126597
N-[(4-chloro-3-nitrophenyl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 51203985
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethanamine
CID 120509310
N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-nitroaniline
CID 134032103
methyl 4-[[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]methyl]benzoate
CID 120665849
2-methoxy-5-[[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]methyl]phenol
CID 47015161
N-[(2-chloro-6-fluorophenyl)methyl]-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethanamine
CID 120509260
N-[(2R)-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-nitropyridin-2-amine
CID 31882355
2-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]propan-1-amine
CID 120509320
2,5-dichloro-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]benzamide
CID 18168876
3-(3-chloro-4-methylphenyl)-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]propanamide
CID 24643835
2-(5-methylfuran-2-yl)-2-morpholin-4-yl-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine
CID 120509291

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethanamine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethanamine (CID 120509324) is N-[(4-chloro-3-nitrophenyl)methyl]-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethanamine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethanamine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethanamine is Cc1ccc(C(CNCc2ccc(Cl)c([N+](=O)[O-])c2)N2CCOCC2)o1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethanamine?
The InChIKey is PMGSHGCARSUTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-13-2-5-18(26-13)17(21-6-8-25-9-7-21)12-20-11-14-3-4-15(19)16(10-14)22(23)24/h2-5,10,17,20H,6-9,11-12H2,1H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethanamine?
N-[(4-chloro-3-nitrophenyl)methyl]-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethanamine has a molecular weight of 379.84 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-2-(5-methylfuran-2-yl)-2-morpholin-4-ylethanamine is sourced from PubChem (CID 120509324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).