1-N,1-N,2,2-tetramethyl-3-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,3-diamine

C15H25N3O4S — CID 133414152

IUPAC1-N,1-N,2,2-tetramethyl-3-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,3-diamine
SMILESCC(Nc1cccc(S(C)(=O)=O)c1[N+](=O)[O-])C(C)(C)CN(C)C
InChIInChI=1S/C15H25N3O4S/c1-11(15(2,3)10-17(4)5)16-12-8-7-9-13(23(6,21)22)14(12)18(19)20/h7-9,11,16H,10H2,1-6H3
InChIKeyXHAXACVGDPUYPP-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.39
Rot. Bonds7

About 1-N,1-N,2,2-tetramethyl-3-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,3-diamine

1-N,1-N,2,2-tetramethyl-3-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,3-diamine (PubChem CID 133414152) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-N,1-N,2,2-tetramethyl-3-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N,2,2-tetramethyl-3-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,3-diamine
PubChem CID133414152
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Name1-N,1-N,2,2-tetramethyl-3-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,3-diamine
SMILESCC(Nc1cccc(S(C)(=O)=O)c1[N+](=O)[O-])C(C)(C)CN(C)C
InChIInChI=1S/C15H25N3O4S/c1-11(15(2,3)10-17(4)5)16-12-8-7-9-13(23(6,21)22)14(12)18(19)20/h7-9,11,16H,10H2,1-6H3
InChIKeyXHAXACVGDPUYPP-UHFFFAOYSA-N
XLogP2.39
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-N,1-N,2,2-tetramethyl-3-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 133414263
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline
CID 133414133
N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3-methylsulfonyl-2-nitroaniline
CID 133393707
1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol
CID 133414004
2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine
CID 82000112
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393585
3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline
CID 133414088
N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 113343363
N-(3-methylsulfonyl-2-nitrophenyl)piperidin-1-amine
CID 82878658

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,2,2-tetramethyl-3-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,3-diamine?
The IUPAC name of 1-N,1-N,2,2-tetramethyl-3-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,3-diamine (CID 133414152) is 1-N,1-N,2,2-tetramethyl-3-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,3-diamine.
What is the SMILES notation for 1-N,1-N,2,2-tetramethyl-3-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,3-diamine?
The canonical SMILES for 1-N,1-N,2,2-tetramethyl-3-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,3-diamine is CC(Nc1cccc(S(C)(=O)=O)c1[N+](=O)[O-])C(C)(C)CN(C)C.
What is the InChIKey of 1-N,1-N,2,2-tetramethyl-3-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,3-diamine?
The InChIKey is XHAXACVGDPUYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-11(15(2,3)10-17(4)5)16-12-8-7-9-13(23(6,21)22)14(12)18(19)20/h7-9,11,16H,10H2,1-6H3.
What are the key properties of 1-N,1-N,2,2-tetramethyl-3-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,3-diamine?
1-N,1-N,2,2-tetramethyl-3-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,3-diamine has a molecular weight of 343.45 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,2,2-tetramethyl-3-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,3-diamine is sourced from PubChem (CID 133414152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).