N-[(2-chloro-5-nitrophenyl)methyl]-4-methyloxan-4-amine

C13H17ClN2O3 — CID 115758109

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-4-methyloxan-4-amine
SMILESCC1(NCc2cc([N+](=O)[O-])ccc2Cl)CCOCC1
InChIInChI=1S/C13H17ClN2O3/c1-13(4-6-19-7-5-13)15-9-10-8-11(16(17)18)2-3-12(10)14/h2-3,8,15H,4-7,9H2,1H3
InChIKeyZWXOIEHBAMWAGJ-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.91
Rot. Bonds4

About N-[(2-chloro-5-nitrophenyl)methyl]-4-methyloxan-4-amine

N-[(2-chloro-5-nitrophenyl)methyl]-4-methyloxan-4-amine (PubChem CID 115758109) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-4-methyloxan-4-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-4-methyloxan-4-amine
PubChem CID115758109
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-4-methyloxan-4-amine
SMILESCC1(NCc2cc([N+](=O)[O-])ccc2Cl)CCOCC1
InChIInChI=1S/C13H17ClN2O3/c1-13(4-6-19-7-5-13)15-9-10-8-11(16(17)18)2-3-12(10)14/h2-3,8,15H,4-7,9H2,1H3
InChIKeyZWXOIEHBAMWAGJ-UHFFFAOYSA-N
XLogP2.91
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(2-chloro-5-nitrophenyl)-N-methylmethanamine
CID 7131571
N-(2-chloro-5-nitrobenzyl)-N,1-dimethyl-4-piperidinamine
CID 3756795
[(2-Chloro-5-nitrophenyl)methyl](methyl)amine hydrochloride
CID 45286048
2-chloro-5-nitro-[N-(2-phenylethyl)]-benzylamine
CID 23291001
N-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-2-methylprop-2-en-1-amine
CID 757304
1-[(2-Chloro-5-nitrophenyl)methyl]-4-ethylpiperazine
CID 764118
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
N-[(2-chloro-5-nitrophenyl)methyl]-2-methoxyethanamine
CID 43462208
N-[(2-chloro-5-nitrophenyl)methyl]-1-phenylmethanamine
CID 43462215
ethyl N-(2-chloro-5-nitrobenzyl)leucinate
CID 129838397
Methyl 4-[(2-chloro-5-nitrobenzyl)amino]butanoate hydrochloride
CID 129838538
methyl N-(2-chloro-5-nitrobenzyl)-beta-alaninate hydrochloride
CID 129838735

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-4-methyloxan-4-amine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-4-methyloxan-4-amine (CID 115758109) is N-[(2-chloro-5-nitrophenyl)methyl]-4-methyloxan-4-amine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-4-methyloxan-4-amine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-4-methyloxan-4-amine is CC1(NCc2cc([N+](=O)[O-])ccc2Cl)CCOCC1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-4-methyloxan-4-amine?
The InChIKey is ZWXOIEHBAMWAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-13(4-6-19-7-5-13)15-9-10-8-11(16(17)18)2-3-12(10)14/h2-3,8,15H,4-7,9H2,1H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-4-methyloxan-4-amine?
N-[(2-chloro-5-nitrophenyl)methyl]-4-methyloxan-4-amine has a molecular weight of 284.74 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-4-methyloxan-4-amine is sourced from PubChem (CID 115758109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).