N-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine

C13H19ClN2O4 — CID 43462346

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
SMILESCOCCOCCCNCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H19ClN2O4/c1-19-7-8-20-6-2-5-15-10-11-9-12(16(17)18)3-4-13(11)14/h3-4,9,15H,2,5-8,10H2,1H3
InChIKeyPKXJSRJIUYMNGV-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.39
Rot. Bonds10

About N-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine

N-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine (PubChem CID 43462346) has the molecular formula C13H19ClN2O4 and a molecular weight of 302.76 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
PubChem CID43462346
Molecular FormulaC13H19ClN2O4
Molecular Weight302.76 g/mol
Exact Mass302.10
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
SMILESCOCCOCCCNCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H19ClN2O4/c1-19-7-8-20-6-2-5-15-10-11-9-12(16(17)18)3-4-13(11)14/h3-4,9,15H,2,5-8,10H2,1H3
InChIKeyPKXJSRJIUYMNGV-UHFFFAOYSA-N
XLogP2.39
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.39
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'}

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Related Compounds

N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide
CID 106233326
N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine
CID 115324584
1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene
CID 103415777
N-[(2-chloro-5-fluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 102615947
2-methoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082616
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115632389
1-(2-chloro-5-nitrophenyl)-N-ethoxymethanamine
CID 78993353
N-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexylethanamine
CID 63448659
3-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43225542
N-[(2-chloro-4-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103080782
N-[(2-chloro-5-nitrophenyl)methyl]-2-phenylsulfanylethanamine
CID 60975333

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine (CID 43462346) is N-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine is COCCOCCCNCc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine?
The InChIKey is PKXJSRJIUYMNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O4/c1-19-7-8-20-6-2-5-15-10-11-9-12(16(17)18)3-4-13(11)14/h3-4,9,15H,2,5-8,10H2,1H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine?
N-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine has a molecular weight of 302.76 g/mol, XLogP of 2.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine is sourced from PubChem (CID 43462346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).