N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine

C12H17ClN2O3 — CID 104760058

IUPACN-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
SMILESCC(C)OCCNCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-9(2)18-6-5-14-8-10-3-4-11(13)7-12(10)15(16)17/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyULSXSCUKXVBDIF-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.76
Rot. Bonds7

About N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine

N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine (PubChem CID 104760058) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
PubChem CID104760058
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
SMILESCC(C)OCCNCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-9(2)18-6-5-14-8-10-3-4-11(13)7-12(10)15(16)17/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyULSXSCUKXVBDIF-UHFFFAOYSA-N
XLogP2.76
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.76
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

N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine
CID 107815056
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine
CID 62101742
N-[(4-chloro-2-nitrophenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905224
5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 106160258
4-[(4-chloro-2-nitrophenyl)methylamino]butanal
CID 173091645
N-[(4-chloro-2-nitrophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843095
N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760132
2-[(4-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 62100924
N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 62101903
N-[2-(4-chloro-2-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 62549710
4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid
CID 62101444
5-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridin-2-amine
CID 104576952

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine (CID 104760058) is N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine is CC(C)OCCNCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine?
The InChIKey is ULSXSCUKXVBDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-9(2)18-6-5-14-8-10-3-4-11(13)7-12(10)15(16)17/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine?
N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine has a molecular weight of 272.73 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine is sourced from PubChem (CID 104760058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).