2-N-(2-chloro-6-nitrophenyl)-2-ethylbutane-1,2-diamine

C12H18ClN3O2 — CID 114062753

IUPAC2-N-(2-chloro-6-nitrophenyl)-2-ethylbutane-1,2-diamine
SMILESCCC(CC)(CN)Nc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18ClN3O2/c1-3-12(4-2,8-14)15-11-9(13)6-5-7-10(11)16(17)18/h5-7,15H,3-4,8,14H2,1-2H3
InChIKeyXTGAVYBXLOXRHT-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.18
Rot. Bonds6

About 2-N-(2-chloro-6-nitrophenyl)-2-ethylbutane-1,2-diamine

2-N-(2-chloro-6-nitrophenyl)-2-ethylbutane-1,2-diamine (PubChem CID 114062753) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 2-N-(2-chloro-6-nitrophenyl)-2-ethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-chloro-6-nitrophenyl)-2-ethylbutane-1,2-diamine
PubChem CID114062753
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name2-N-(2-chloro-6-nitrophenyl)-2-ethylbutane-1,2-diamine
SMILESCCC(CC)(CN)Nc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18ClN3O2/c1-3-12(4-2,8-14)15-11-9(13)6-5-7-10(11)16(17)18/h5-7,15H,3-4,8,14H2,1-2H3
InChIKeyXTGAVYBXLOXRHT-UHFFFAOYSA-N
XLogP3.18
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine
CID 115553875
N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride
CID 119981303
2-ethyl-2-N-(3-nitro-2-pyridinyl)butane-1,2-diamine
CID 63888017
N-(2-chloro-6-nitrophenyl)propanamide
CID 69018595
1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 55032974
2-chloro-6-nitro-N-pent-1-yn-3-ylaniline
CID 106231232
2-chloro-6-nitro-N-octylaniline
CID 115569026
2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide
CID 107867433
ethyl 2-(2-chloro-6-nitroanilino)acetate
CID 62083715
N-[3-(aminomethyl)pentan-3-yl]-2-methyl-3-nitrobenzamide;hydrochloride
CID 119569053
2-chloro-N-(2-methyl-2-methylsulfonylpropyl)-6-nitroaniline
CID 79561264
2-(2-chloro-6-nitroanilino)ethylazanium
CID 7111827

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-chloro-6-nitrophenyl)-2-ethylbutane-1,2-diamine?
The IUPAC name of 2-N-(2-chloro-6-nitrophenyl)-2-ethylbutane-1,2-diamine (CID 114062753) is 2-N-(2-chloro-6-nitrophenyl)-2-ethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(2-chloro-6-nitrophenyl)-2-ethylbutane-1,2-diamine?
The canonical SMILES for 2-N-(2-chloro-6-nitrophenyl)-2-ethylbutane-1,2-diamine is CCC(CC)(CN)Nc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-N-(2-chloro-6-nitrophenyl)-2-ethylbutane-1,2-diamine?
The InChIKey is XTGAVYBXLOXRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-3-12(4-2,8-14)15-11-9(13)6-5-7-10(11)16(17)18/h5-7,15H,3-4,8,14H2,1-2H3.
What are the key properties of 2-N-(2-chloro-6-nitrophenyl)-2-ethylbutane-1,2-diamine?
2-N-(2-chloro-6-nitrophenyl)-2-ethylbutane-1,2-diamine has a molecular weight of 271.75 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-chloro-6-nitrophenyl)-2-ethylbutane-1,2-diamine is sourced from PubChem (CID 114062753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).