N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine

C14H21ClN2O2 — CID 79580653

IUPACN-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine
SMILESCCC(CC)(CC)NCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21ClN2O2/c1-4-14(5-2,6-3)16-10-11-9-12(15)7-8-13(11)17(18)19/h7-9,16H,4-6,10H2,1-3H3
InChIKeyVGWGGNLTRAXQCB-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.31
Rot. Bonds7

About N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine

N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine (PubChem CID 79580653) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine
PubChem CID79580653
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine
SMILESCCC(CC)(CC)NCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21ClN2O2/c1-4-14(5-2,6-3)16-10-11-9-12(15)7-8-13(11)17(18)19/h7-9,16H,4-6,10H2,1-3H3
InChIKeyVGWGGNLTRAXQCB-UHFFFAOYSA-N
XLogP4.31
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.31
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

3-ethyl-N-[(5-fluoro-2-nitrophenyl)methyl]pentan-3-amine
CID 65039232
2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid
CID 79810159
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
3-[(5-chloro-2-nitrophenyl)methylamino]-3-methylbutanamide
CID 104580379
N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115670389
N-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527984
N-[(5-chloro-2-nitrophenyl)methyl]hexan-1-amine
CID 78998811
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide
CID 78998670
1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735815
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 78998674
1-(5-chloro-2-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82722495
N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine
CID 78998966

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine?
The IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine (CID 79580653) is N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine.
What is the SMILES notation for N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine?
The canonical SMILES for N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine is CCC(CC)(CC)NCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine?
The InChIKey is VGWGGNLTRAXQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-4-14(5-2,6-3)16-10-11-9-12(15)7-8-13(11)17(18)19/h7-9,16H,4-6,10H2,1-3H3.
What are the key properties of N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine?
N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine has a molecular weight of 284.79 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine is sourced from PubChem (CID 79580653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).