N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine

C18H21ClN2O4 — CID 66529955

IUPACN-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(OC)c(OCc2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C18H21ClN2O4/c1-3-8-20-11-14-9-17(24-2)18(10-16(14)19)25-12-13-4-6-15(7-5-13)21(22)23/h4-7,9-10,20H,3,8,11-12H2,1-2H3
InChIKeyIJHUGKOMZVMRCF-UHFFFAOYSA-N
MW364.83 g/mol
LogP4.34
Rot. Bonds9

About N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine

N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 66529955) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine
PubChem CID66529955
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC NameN-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(OC)c(OCc2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C18H21ClN2O4/c1-3-8-20-11-14-9-17(24-2)18(10-16(14)19)25-12-13-4-6-15(7-5-13)21(22)23/h4-7,9-10,20H,3,8,11-12H2,1-2H3
InChIKeyIJHUGKOMZVMRCF-UHFFFAOYSA-N
XLogP4.34
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529982
N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66537536
N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine
CID 66537283
N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 66531518
N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine
CID 66537261
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]heptan-1-amine
CID 66529148
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]octan-1-amine
CID 66529224
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66531450
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 66529661
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66529991
N-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine
CID 66534611

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine (CID 66529955) is N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine is CCCNCc1cc(OC)c(OCc2ccc([N+](=O)[O-])cc2)cc1Cl.
What is the InChIKey of N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine?
The InChIKey is IJHUGKOMZVMRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c1-3-8-20-11-14-9-17(24-2)18(10-16(14)19)25-12-13-4-6-15(7-5-13)21(22)23/h4-7,9-10,20H,3,8,11-12H2,1-2H3.
What are the key properties of N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine?
N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 364.83 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66529955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).