N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine

C15H25N3O2 — CID 102604988

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

About N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 102604988) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID102604988
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC NameN-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCc1cccc(NCCN(C(C)C)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H25N3O2/c1-11(2)17(12(3)4)10-9-16-14-8-6-7-13(5)15(14)18(19)20/h6-8,11-12,16H,9-10H2,1-5H3
InChIKeyOPMPCBFWTLJTSB-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

3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine
CID 80770797
N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 78918366
2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine
CID 102809456
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80802709
1-(3-methyl-2-nitroanilino)pentan-3-ol
CID 102605253
N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline
CID 102605217
N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline
CID 102605102
3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline
CID 102605049
3-methyl-2-nitro-N-(2-phenoxyethyl)aniline
CID 102604997
1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine
CID 80796438
N,N,2,2-tetramethyl-N'-(3-methyl-2-nitrophenyl)propane-1,3-diamine
CID 102604986
N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43461669

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 102604988) is N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine is Cc1cccc(NCCN(C(C)C)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is OPMPCBFWTLJTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-11(2)17(12(3)4)10-9-16-14-8-6-7-13(5)15(14)18(19)20/h6-8,11-12,16H,9-10H2,1-5H3.
What are the key properties of N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-(3-methyl-2-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-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 102604988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).