1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine

C14H23N3O2 — CID 55091839

IUPAC1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine
SMILESCc1ccc([N+](=O)[O-])cc1NC(CN(C)C)C(C)C
InChIInChI=1S/C14H23N3O2/c1-10(2)14(9-16(4)5)15-13-8-12(17(18)19)7-6-11(13)3/h6-8,10,14-15H,9H2,1-5H3
InChIKeyQVAMXYKTTVSFOY-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.90
Rot. Bonds6

About 1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine

1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine (PubChem CID 55091839) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine
PubChem CID55091839
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine
SMILESCc1ccc([N+](=O)[O-])cc1NC(CN(C)C)C(C)C
InChIInChI=1S/C14H23N3O2/c1-10(2)14(9-16(4)5)15-13-8-12(17(18)19)7-6-11(13)3/h6-8,10,14-15H,9H2,1-5H3
InChIKeyQVAMXYKTTVSFOY-UHFFFAOYSA-N
XLogP2.90
TPSA58.41 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 ≤ 52.90
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

1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine
CID 62508623
1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine
CID 62589216
1-N,1-N,3-trimethyl-2-N-(3-methyl-5-nitro-2-pyridinyl)butane-1,2-diamine
CID 55080504
1-N,1-N,3-trimethyl-2-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine
CID 79882021
2-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
CID 43718517
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid
CID 61478142
3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile
CID 104717773
N-ethyl-2-(2-methyl-5-nitroanilino)propanamide
CID 55023374
1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine
CID 82937547
2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol
CID 107710663
(2-methyl-5-nitrophenyl)hydrazine
CID 3918674
2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 61472864

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine?
The IUPAC name of 1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine (CID 55091839) is 1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine.
What is the SMILES notation for 1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine?
The canonical SMILES for 1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine is Cc1ccc([N+](=O)[O-])cc1NC(CN(C)C)C(C)C.
What is the InChIKey of 1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine?
The InChIKey is QVAMXYKTTVSFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-10(2)14(9-16(4)5)15-13-8-12(17(18)19)7-6-11(13)3/h6-8,10,14-15H,9H2,1-5H3.
What are the key properties of 1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine?
1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine has a molecular weight of 265.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine is sourced from PubChem (CID 55091839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).