N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine

C15H25N3O2 — CID 78918366

IUPACN-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCc1cccc([N+](=O)[O-])c1NCCN(C(C)C)C(C)C
InChIInChI=1S/C15H25N3O2/c1-11(2)17(12(3)4)10-9-16-15-13(5)7-6-8-14(15)18(19)20/h6-8,11-12,16H,9-10H2,1-5H3
InChIKeyDCXIHNKGKKXGOL-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.43
Rot. Bonds7

About N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 78918366) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID78918366
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC NameN-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCc1cccc([N+](=O)[O-])c1NCCN(C(C)C)C(C)C
InChIInChI=1S/C15H25N3O2/c1-11(2)17(12(3)4)10-9-16-15-13(5)7-6-8-14(15)18(19)20/h6-8,11-12,16H,9-10H2,1-5H3
InChIKeyDCXIHNKGKKXGOL-UHFFFAOYSA-N
XLogP3.43
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.43
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

N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 102604988
N-[2-(2-methyl-6-nitroanilino)ethyl]methanesulfonamide
CID 78918376
2-methyl-N-(3-methylsulfinylbutyl)-6-nitroaniline
CID 115715738
2-N-[2-[di(propan-2-yl)amino]ethyl]-3-methylbenzene-1,2-diamine
CID 113333660
2-methyl-N-(2-methylbutyl)-6-nitroaniline
CID 115551443
1-(2-methyl-6-nitroanilino)pentan-3-ol
CID 115702028
N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine
CID 115553819
N-(2-cyclopropylethyl)-2-methyl-6-nitroaniline
CID 79033691
2-methyl-N-(2-methylsulfinylpropyl)-6-nitroaniline
CID 115764354
2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine
CID 113333905
2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 78918375
N-(5-methoxypentyl)-2-methyl-6-nitroaniline
CID 113230154

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 78918366) is N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine is Cc1cccc([N+](=O)[O-])c1NCCN(C(C)C)C(C)C.
What is the InChIKey of N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is DCXIHNKGKKXGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-11(2)17(12(3)4)10-9-16-15-13(5)7-6-8-14(15)18(19)20/h6-8,11-12,16H,9-10H2,1-5H3.
What are the key properties of N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 279.38 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 78918366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).