N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine

C14H23N3O2 — CID 79662094

IUPACN'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
SMILESCCN(CC(C)(C)CN)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C14H23N3O2/c1-5-16(10-14(3,4)9-15)13-7-6-12(17(18)19)8-11(13)2/h6-8H,5,9-10,15H2,1-4H3
InChIKeyBHEBVELUABAZRA-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.71
Rot. Bonds6

About N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine

N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine (PubChem CID 79662094) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
PubChem CID79662094
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC NameN'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
SMILESCCN(CC(C)(C)CN)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C14H23N3O2/c1-5-16(10-14(3,4)9-15)13-7-6-12(17(18)19)8-11(13)2/h6-8H,5,9-10,15H2,1-4H3
InChIKeyBHEBVELUABAZRA-UHFFFAOYSA-N
XLogP2.71
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-ethyl-N'-(2-iodo-4-nitrophenyl)-2,2-dimethylpropane-1,3-diamine
CID 79661768
N'-ethyl-2,2-dimethyl-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine
CID 79662020
N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79662177
N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide
CID 79646526
3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide
CID 82992341
2-methyl-4-nitro-N,N-bis(prop-2-enyl)aniline
CID 11379268
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile
CID 78962154
N'-methyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 115319475
2-[(N-ethyl-2-methylanilino)methyl]-4-nitroaniline
CID 62183217
2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine
CID 79662040
N,N-diethyl-2-fluoro-4-nitroaniline
CID 67995604
N'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine
CID 114900661

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine?
The IUPAC name of N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine (CID 79662094) is N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine.
What is the SMILES notation for N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine?
The canonical SMILES for N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine is CCN(CC(C)(C)CN)c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine?
The InChIKey is BHEBVELUABAZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-5-16(10-14(3,4)9-15)13-7-6-12(17(18)19)8-11(13)2/h6-8H,5,9-10,15H2,1-4H3.
What are the key properties of N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine?
N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine has a molecular weight of 265.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine is sourced from PubChem (CID 79662094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).