1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine

C10H13ClN2O4 — CID 82721919

IUPAC1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine
SMILESCOCCONCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O4/c1-16-4-5-17-12-7-8-2-3-9(11)6-10(8)13(14)15/h2-3,6,12H,4-5,7H2,1H3
InChIKeyPWAPUKVCPMXFBB-UHFFFAOYSA-N
MW260.68 g/mol
LogP1.92
Rot. Bonds7

About 1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine

1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine (PubChem CID 82721919) has the molecular formula C10H13ClN2O4 and a molecular weight of 260.68 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine
PubChem CID82721919
Molecular FormulaC10H13ClN2O4
Molecular Weight260.68 g/mol
Exact Mass260.06
IUPAC Name1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine
SMILESCOCCONCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O4/c1-16-4-5-17-12-7-8-2-3-9(11)6-10(8)13(14)15/h2-3,6,12H,4-5,7H2,1H3
InChIKeyPWAPUKVCPMXFBB-UHFFFAOYSA-N
XLogP1.92
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 51.92
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-[(4-chloro-2-nitrophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843095
1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 55161803
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine
CID 62101742
ethyl N-[(4-chloro-2-nitrophenyl)methyl]carbamate
CID 71325587
N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760058
2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
CID 103261704
4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline
CID 62101079
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
N-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine
CID 63926486
N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine
CID 107815056
N-[(4-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine
CID 62102420
2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 62102758

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine (CID 82721919) is 1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine is COCCONCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine?
The InChIKey is PWAPUKVCPMXFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4/c1-16-4-5-17-12-7-8-2-3-9(11)6-10(8)13(14)15/h2-3,6,12H,4-5,7H2,1H3.
What are the key properties of 1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine?
1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine has a molecular weight of 260.68 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine is sourced from PubChem (CID 82721919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).