N'-tert-butyl-N-(4,5-dimethyl-2-nitrophenyl)ethane-1,2-diamine

C14H23N3O2 — CID 107445565

IUPACN'-tert-butyl-N-(4,5-dimethyl-2-nitrophenyl)ethane-1,2-diamine
SMILESCc1cc(NCCNC(C)(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H23N3O2/c1-10-8-12(13(17(18)19)9-11(10)2)15-6-7-16-14(3,4)5/h8-9,15-16H,6-7H2,1-5H3
InChIKeyHILGGIZDJFKAPJ-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.01
Rot. Bonds5

About N'-tert-butyl-N-(4,5-dimethyl-2-nitrophenyl)ethane-1,2-diamine

N'-tert-butyl-N-(4,5-dimethyl-2-nitrophenyl)ethane-1,2-diamine (PubChem CID 107445565) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is N'-tert-butyl-N-(4,5-dimethyl-2-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-(4,5-dimethyl-2-nitrophenyl)ethane-1,2-diamine
PubChem CID107445565
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC NameN'-tert-butyl-N-(4,5-dimethyl-2-nitrophenyl)ethane-1,2-diamine
SMILESCc1cc(NCCNC(C)(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H23N3O2/c1-10-8-12(13(17(18)19)9-11(10)2)15-6-7-16-14(3,4)5/h8-9,15-16H,6-7H2,1-5H3
InChIKeyHILGGIZDJFKAPJ-UHFFFAOYSA-N
XLogP3.01
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate
CID 15451622
3-(4,5-dimethyl-2-nitroanilino)propan-1-ol
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4,5-dimethyl-2-nitro-N-octylaniline
CID 63476739
N'-tert-butyl-N-(2,4-difluoro-5-nitrophenyl)ethane-1,2-diamine
CID 107445129
N-(4,5-dimethyl-2-nitrophenyl)methanesulfonamide
CID 60640719
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 55037525
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine
CID 66385600
4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline
CID 103591828
2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile
CID 103642461

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-(4,5-dimethyl-2-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N'-tert-butyl-N-(4,5-dimethyl-2-nitrophenyl)ethane-1,2-diamine (CID 107445565) is N'-tert-butyl-N-(4,5-dimethyl-2-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-tert-butyl-N-(4,5-dimethyl-2-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N'-tert-butyl-N-(4,5-dimethyl-2-nitrophenyl)ethane-1,2-diamine is Cc1cc(NCCNC(C)(C)C)c([N+](=O)[O-])cc1C.
What is the InChIKey of N'-tert-butyl-N-(4,5-dimethyl-2-nitrophenyl)ethane-1,2-diamine?
The InChIKey is HILGGIZDJFKAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-10-8-12(13(17(18)19)9-11(10)2)15-6-7-16-14(3,4)5/h8-9,15-16H,6-7H2,1-5H3.
What are the key properties of N'-tert-butyl-N-(4,5-dimethyl-2-nitrophenyl)ethane-1,2-diamine?
N'-tert-butyl-N-(4,5-dimethyl-2-nitrophenyl)ethane-1,2-diamine has a molecular weight of 265.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-(4,5-dimethyl-2-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 107445565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).