3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine

C15H23ClN2O2 — CID 79580574

IUPAC3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine
SMILESCCNC(C)C(Cc1cc(Cl)ccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C15H23ClN2O2/c1-5-17-11(4)14(10(2)3)9-12-8-13(16)6-7-15(12)18(19)20/h6-8,10-11,14,17H,5,9H2,1-4H3
InChIKeyWQCRZGUAJBHNBL-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.06
Rot. Bonds7

About 3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine

3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine (PubChem CID 79580574) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine.

Molecular Properties

Compound Name3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine
PubChem CID79580574
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine
SMILESCCNC(C)C(Cc1cc(Cl)ccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C15H23ClN2O2/c1-5-17-11(4)14(10(2)3)9-12-8-13(16)6-7-15(12)18(19)20/h6-8,10-11,14,17H,5,9H2,1-4H3
InChIKeyWQCRZGUAJBHNBL-UHFFFAOYSA-N
XLogP4.06
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene
CID 79580937
1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine
CID 115472054
N-ethyl-4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-amine
CID 62915828
3-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-4-methylpentan-2-amine
CID 62916009
N-ethyl-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-amine
CID 107350058
1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 79580923
N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115670389
2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene
CID 115472121
ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
CID 10062570
3-[(4-chlorophenyl)methyl]-N-ethyl-4-methylpentan-2-amine
CID 55132814
N-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pentan-2-amine
CID 61000465
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine?
The IUPAC name of 3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine (CID 79580574) is 3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine.
What is the SMILES notation for 3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine?
The canonical SMILES for 3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine is CCNC(C)C(Cc1cc(Cl)ccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine?
The InChIKey is WQCRZGUAJBHNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-5-17-11(4)14(10(2)3)9-12-8-13(16)6-7-15(12)18(19)20/h6-8,10-11,14,17H,5,9H2,1-4H3.
What are the key properties of 3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine?
3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine has a molecular weight of 298.81 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine is sourced from PubChem (CID 79580574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).