2-N-[4-[methyl(propan-2-yl)amino]butyl]-1,3-benzoxazole-2,5-diamine

C15H24N4O — CID 79890125

IUPAC2-N-[4-[methyl(propan-2-yl)amino]butyl]-1,3-benzoxazole-2,5-diamine
SMILESCC(C)N(C)CCCCNc1nc2cc(N)ccc2o1
InChIInChI=1S/C15H24N4O/c1-11(2)19(3)9-5-4-8-17-15-18-13-10-12(16)6-7-14(13)20-15/h6-7,10-11H,4-5,8-9,16H2,1-3H3,(H,17,18)
InChIKeyPMUBRHTWUGWGIA-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.94
Rot. Bonds7

About 2-N-[4-[methyl(propan-2-yl)amino]butyl]-1,3-benzoxazole-2,5-diamine

2-N-[4-[methyl(propan-2-yl)amino]butyl]-1,3-benzoxazole-2,5-diamine (PubChem CID 79890125) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-N-[4-[methyl(propan-2-yl)amino]butyl]-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[4-[methyl(propan-2-yl)amino]butyl]-1,3-benzoxazole-2,5-diamine
PubChem CID79890125
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name2-N-[4-[methyl(propan-2-yl)amino]butyl]-1,3-benzoxazole-2,5-diamine
SMILESCC(C)N(C)CCCCNc1nc2cc(N)ccc2o1
InChIInChI=1S/C15H24N4O/c1-11(2)19(3)9-5-4-8-17-15-18-13-10-12(16)6-7-14(13)20-15/h6-7,10-11H,4-5,8-9,16H2,1-3H3,(H,17,18)
InChIKeyPMUBRHTWUGWGIA-UHFFFAOYSA-N
XLogP2.94
TPSA67.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(5-amino-1,3-benzoxazol-2-yl)amino]hexan-1-ol
CID 107844096
2-[3-[(5-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol
CID 106308929
N-[2-[(5-amino-1,3-benzoxazol-2-yl)amino]ethyl]methanesulfonamide
CID 79885842
2-N-(3-methoxy-2-methylpropyl)-1,3-benzoxazole-2,5-diamine
CID 79890051
2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106034983
2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1,3-benzoxazole-2,5-diamine
CID 79885011
4-N-[3-[methyl(propan-2-yl)amino]propyl]quinazoline-4,7-diamine
CID 106036460
N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine
CID 79882882
2-N-(2-cyclopentylethyl)-1,3-benzoxazole-2,5-diamine
CID 79884557
4-N-[3-[methyl(propan-2-yl)amino]propyl]quinoline-4,7-diamine
CID 106036752
2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine
CID 80681465
N'-(5-methyl-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 83832910

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[methyl(propan-2-yl)amino]butyl]-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-[4-[methyl(propan-2-yl)amino]butyl]-1,3-benzoxazole-2,5-diamine (CID 79890125) is 2-N-[4-[methyl(propan-2-yl)amino]butyl]-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-[4-[methyl(propan-2-yl)amino]butyl]-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-[4-[methyl(propan-2-yl)amino]butyl]-1,3-benzoxazole-2,5-diamine is CC(C)N(C)CCCCNc1nc2cc(N)ccc2o1.
What is the InChIKey of 2-N-[4-[methyl(propan-2-yl)amino]butyl]-1,3-benzoxazole-2,5-diamine?
The InChIKey is PMUBRHTWUGWGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O/c1-11(2)19(3)9-5-4-8-17-15-18-13-10-12(16)6-7-14(13)20-15/h6-7,10-11H,4-5,8-9,16H2,1-3H3,(H,17,18).
What are the key properties of 2-N-[4-[methyl(propan-2-yl)amino]butyl]-1,3-benzoxazole-2,5-diamine?
2-N-[4-[methyl(propan-2-yl)amino]butyl]-1,3-benzoxazole-2,5-diamine has a molecular weight of 276.38 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[methyl(propan-2-yl)amino]butyl]-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79890125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).