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

C12H18ClN3O2 — CID 55032974

IUPAC1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
SMILESCN(C)C(C)(C)CNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18ClN3O2/c1-12(2,15(3)4)8-14-11-9(13)6-5-7-10(11)16(17)18/h5-7,14H,8H2,1-4H3
InChIKeyNDIBHTNKMPVHFE-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.00
Rot. Bonds5

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

1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine (PubChem CID 55032974) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
PubChem CID55032974
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
SMILESCN(C)C(C)(C)CNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18ClN3O2/c1-12(2,15(3)4)8-14-11-9(13)6-5-7-10(11)16(17)18/h5-7,14H,8H2,1-4H3
InChIKeyNDIBHTNKMPVHFE-UHFFFAOYSA-N
XLogP3.00
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.00
H-Bond Donors ≤ 51
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-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine
CID 113333905
2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid
CID 115932328
2-chloro-N-(2-methyl-2-methylsulfonylpropyl)-6-nitroaniline
CID 79561264
N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 62084069
2-chloro-N-(3-methylbutyl)-6-nitroaniline
CID 62086211
2-(2-chloro-6-nitroanilino)ethylazanium
CID 7111827
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
2-chloro-6-nitro-N-octylaniline
CID 115569026
ethyl 2-(2-chloro-6-nitroanilino)acetate
CID 62083715
1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107153138
N-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 62085327
N-[2-(2-chloro-6-nitroanilino)ethyl]methanesulfonamide
CID 62085852

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine?
The IUPAC name of 1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine (CID 55032974) is 1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine.
What is the SMILES notation for 1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine?
The canonical SMILES for 1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine is CN(C)C(C)(C)CNc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine?
The InChIKey is NDIBHTNKMPVHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-12(2,15(3)4)8-14-11-9(13)6-5-7-10(11)16(17)18/h5-7,14H,8H2,1-4H3.
What are the key properties of 1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine?
1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine has a molecular weight of 271.75 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine is sourced from PubChem (CID 55032974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).