2,3-diamino-N,N-bis(4-amino-2-methylbutan-2-yl)benzamide

C17H31N5O — CID 70385195

IUPAC2,3-diamino-N,N-bis(4-amino-2-methylbutan-2-yl)benzamide
SMILESCC(C)(CCN)N(C(=O)c1cccc(N)c1N)C(C)(C)CCN
InChIInChI=1S/C17H31N5O/c1-16(2,8-10-18)22(17(3,4)9-11-19)15(23)12-6-5-7-13(20)14(12)21/h5-7H,8-11,18-21H2,1-4H3
InChIKeyUPGKBLPIUXWMIH-UHFFFAOYSA-N
MW321.47 g/mol
LogP1.55
Rot. Bonds7

About 2,3-diamino-N,N-bis(4-amino-2-methylbutan-2-yl)benzamide

2,3-diamino-N,N-bis(4-amino-2-methylbutan-2-yl)benzamide (PubChem CID 70385195) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is 2,3-diamino-N,N-bis(4-amino-2-methylbutan-2-yl)benzamide.

Molecular Properties

Compound Name2,3-diamino-N,N-bis(4-amino-2-methylbutan-2-yl)benzamide
PubChem CID70385195
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name2,3-diamino-N,N-bis(4-amino-2-methylbutan-2-yl)benzamide
SMILESCC(C)(CCN)N(C(=O)c1cccc(N)c1N)C(C)(C)CCN
InChIInChI=1S/C17H31N5O/c1-16(2,8-10-18)22(17(3,4)9-11-19)15(23)12-6-5-7-13(20)14(12)21/h5-7H,8-11,18-21H2,1-4H3
InChIKeyUPGKBLPIUXWMIH-UHFFFAOYSA-N
XLogP1.55
TPSA124.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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1-(2,3-diaminophenyl)octadecan-1-one
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amino 2,3-diaminobenzoate
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2-amino-N-tert-butyl-N-ethylbenzamide
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3-amino-2-(2-aminoethylamino)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-N,N-bis(4-amino-2-methylbutan-2-yl)benzamide?
The IUPAC name of 2,3-diamino-N,N-bis(4-amino-2-methylbutan-2-yl)benzamide (CID 70385195) is 2,3-diamino-N,N-bis(4-amino-2-methylbutan-2-yl)benzamide.
What is the SMILES notation for 2,3-diamino-N,N-bis(4-amino-2-methylbutan-2-yl)benzamide?
The canonical SMILES for 2,3-diamino-N,N-bis(4-amino-2-methylbutan-2-yl)benzamide is CC(C)(CCN)N(C(=O)c1cccc(N)c1N)C(C)(C)CCN.
What is the InChIKey of 2,3-diamino-N,N-bis(4-amino-2-methylbutan-2-yl)benzamide?
The InChIKey is UPGKBLPIUXWMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O/c1-16(2,8-10-18)22(17(3,4)9-11-19)15(23)12-6-5-7-13(20)14(12)21/h5-7H,8-11,18-21H2,1-4H3.
What are the key properties of 2,3-diamino-N,N-bis(4-amino-2-methylbutan-2-yl)benzamide?
2,3-diamino-N,N-bis(4-amino-2-methylbutan-2-yl)benzamide has a molecular weight of 321.47 g/mol, XLogP of 1.55, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-N,N-bis(4-amino-2-methylbutan-2-yl)benzamide is sourced from PubChem (CID 70385195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).