N-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine

C12H17ClN2O3 — CID 55057809

IUPACN-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCCOc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-12(2,3)14-6-7-18-11-8-9(13)4-5-10(11)15(16)17/h4-5,8,14H,6-7H2,1-3H3
InChIKeyBODNUINLNBJNDC-UHFFFAOYSA-N
MW272.73 g/mol
LogP3.02
Rot. Bonds5

About N-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine

N-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine (PubChem CID 55057809) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is N-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine
PubChem CID55057809
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC NameN-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCCOc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-12(2,3)14-6-7-18-11-8-9(13)4-5-10(11)15(16)17/h4-5,8,14H,6-7H2,1-3H3
InChIKeyBODNUINLNBJNDC-UHFFFAOYSA-N
XLogP3.02
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
CID 62304681
methyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate
CID 62305539
4-(5-chloro-2-nitrophenoxy)butan-2-one
CID 62306218
4-chloro-2-(chloromethoxy)-1-nitrobenzene
CID 79529891
9-(5-chloro-2-nitrophenoxy)nonane-1-thiol
CID 105344440
2-methyl-N-[2-(2-methyl-5-nitrophenoxy)ethyl]propan-2-amine
CID 61386077
4-chloro-1-nitro-2-(2-phenoxyethoxy)benzene
CID 78976905
4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene
CID 106459961
3-(5-chloro-2-nitrophenoxy)propanehydrazide
CID 63568929
N-[3-(4-fluoro-2-nitrophenoxy)propyl]-2-methylpropan-2-amine
CID 62369349
1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine
CID 82891988
4-(5-chloro-2-nitrophenoxy)-2-(propylamino)butanamide
CID 63034270

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine?
The IUPAC name of N-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine (CID 55057809) is N-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine is CC(C)(C)NCCOc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine?
The InChIKey is BODNUINLNBJNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-12(2,3)14-6-7-18-11-8-9(13)4-5-10(11)15(16)17/h4-5,8,14H,6-7H2,1-3H3.
What are the key properties of N-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine?
N-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine has a molecular weight of 272.73 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine is sourced from PubChem (CID 55057809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).