N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine

C26H29ClN2O4 — CID 66531468

IUPACN-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
SMILESCCOc1cc(CNC(C)CCc2ccccc2)c(Cl)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H29ClN2O4/c1-3-32-25-15-22(17-28-19(2)9-10-20-7-5-4-6-8-20)24(27)16-26(25)33-18-21-11-13-23(14-12-21)29(30)31/h4-8,11-16,19,28H,3,9-10,17-18H2,1-2H3
InChIKeyJIKXHDGLZPCJDX-UHFFFAOYSA-N
MW468.98 g/mol
LogP6.34
Rot. Bonds12

About N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine

N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine (PubChem CID 66531468) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound NameN-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
PubChem CID66531468
Molecular FormulaC26H29ClN2O4
Molecular Weight468.98 g/mol
Exact Mass468.18
IUPAC NameN-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
SMILESCCOc1cc(CNC(C)CCc2ccccc2)c(Cl)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H29ClN2O4/c1-3-32-25-15-22(17-28-19(2)9-10-20-7-5-4-6-8-20)24(27)16-26(25)33-18-21-11-13-23(14-12-21)29(30)31/h4-8,11-16,19,28H,3,9-10,17-18H2,1-2H3
InChIKeyJIKXHDGLZPCJDX-UHFFFAOYSA-N
XLogP6.34
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.98
LogP ≤ 56.34
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

N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 66531518
N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 66531573
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 66529561
N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66537536
N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 66533109
2-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66530734
N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529955
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 17211464
N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
CID 66533042
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 66534366
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211084
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211413

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine?
The IUPAC name of N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine (CID 66531468) is N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine?
The canonical SMILES for N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine is CCOc1cc(CNC(C)CCc2ccccc2)c(Cl)cc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine?
The InChIKey is JIKXHDGLZPCJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c1-3-32-25-15-22(17-28-19(2)9-10-20-7-5-4-6-8-20)24(27)16-26(25)33-18-21-11-13-23(14-12-21)29(30)31/h4-8,11-16,19,28H,3,9-10,17-18H2,1-2H3.
What are the key properties of N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine?
N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine has a molecular weight of 468.98 g/mol, XLogP of 6.34, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 66531468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).