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

C13H19ClN2O2 — CID 115670389

IUPACN-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
SMILESCC(NCc1cc(Cl)ccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C13H19ClN2O2/c1-9(13(2,3)4)15-8-10-7-11(14)5-6-12(10)16(17)18/h5-7,9,15H,8H2,1-4H3
InChIKeyXAAKQHWZBFFRAC-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.77
Rot. Bonds4

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

N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine (PubChem CID 115670389) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
PubChem CID115670389
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
SMILESCC(NCc1cc(Cl)ccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C13H19ClN2O2/c1-9(13(2,3)4)15-8-10-7-11(14)5-6-12(10)16(17)18/h5-7,9,15H,8H2,1-4H3
InChIKeyXAAKQHWZBFFRAC-UHFFFAOYSA-N
XLogP3.77
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.77
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

(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
(1R)-N-[(5-chloro-2-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81371261
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
N-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine
CID 78998973
1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine
CID 115472054
ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
CID 10062570
N-[(5-chloro-2-nitrophenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115697684
N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine
CID 79580653
N-[(5-chloro-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 79582520
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 78998674
2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 78998709
3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine
CID 79580574

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine?
The IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine (CID 115670389) is N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine.
What is the SMILES notation for N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine?
The canonical SMILES for N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine is CC(NCc1cc(Cl)ccc1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine?
The InChIKey is XAAKQHWZBFFRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-9(13(2,3)4)15-8-10-7-11(14)5-6-12(10)16(17)18/h5-7,9,15H,8H2,1-4H3.
What are the key properties of N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine?
N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine has a molecular weight of 270.76 g/mol, XLogP of 3.77, 4 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]-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 115670389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).