4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine

C14H21N3O2 — CID 106749442

IUPAC4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine
SMILESCC1(C)C(CNc2ccc([N+](=O)[O-])c(N)c2)C1(C)C
InChIInChI=1S/C14H21N3O2/c1-13(2)12(14(13,3)4)8-16-9-5-6-11(17(18)19)10(15)7-9/h5-7,12,16H,8,15H2,1-4H3
InChIKeyCVPWZSBHBQVKDT-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.27
Rot. Bonds4

About 4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine

4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine (PubChem CID 106749442) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine
PubChem CID106749442
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine
SMILESCC1(C)C(CNc2ccc([N+](=O)[O-])c(N)c2)C1(C)C
InChIInChI=1S/C14H21N3O2/c1-13(2)12(14(13,3)4)8-16-9-5-6-11(17(18)19)10(15)7-9/h5-7,12,16H,8,15H2,1-4H3
InChIKeyCVPWZSBHBQVKDT-UHFFFAOYSA-N
XLogP3.27
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-methyl-3-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79362731
3-ethoxy-4-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79359787
4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
CID 106749229
1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine
CID 106749572
1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine
CID 106748968
1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749309
1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine
CID 106749084
3-nitro-2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyridine-2,6-diamine
CID 80849081
1-[(3-amino-4-nitroanilino)methyl]-4,4-dimethylcyclohexan-1-ol
CID 106749396
1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine
CID 106749181
1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol
CID 106749390
4-(3-amino-4-nitroanilino)butanoate
CID 5276888

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine?
The IUPAC name of 4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine (CID 106749442) is 4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine.
What is the SMILES notation for 4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine?
The canonical SMILES for 4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine is CC1(C)C(CNc2ccc([N+](=O)[O-])c(N)c2)C1(C)C.
What is the InChIKey of 4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine?
The InChIKey is CVPWZSBHBQVKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-13(2)12(14(13,3)4)8-16-9-5-6-11(17(18)19)10(15)7-9/h5-7,12,16H,8,15H2,1-4H3.
What are the key properties of 4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine?
4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine has a molecular weight of 263.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine is sourced from PubChem (CID 106749442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).