2-[[butyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-4-amine

C15H21N3O — CID 79995382

IUPAC2-[[butyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-4-amine
SMILESCCCCN(Cc1nc2c(N)cccc2o1)C1CC1
InChIInChI=1S/C15H21N3O/c1-2-3-9-18(11-7-8-11)10-14-17-15-12(16)5-4-6-13(15)19-14/h4-6,11H,2-3,7-10,16H2,1H3
InChIKeyYJAVUOSGZSAVKX-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.17
Rot. Bonds6

About 2-[[butyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-4-amine

2-[[butyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-4-amine (PubChem CID 79995382) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[[butyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[[butyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-4-amine
PubChem CID79995382
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-[[butyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-4-amine
SMILESCCCCN(Cc1nc2c(N)cccc2o1)C1CC1
InChIInChI=1S/C15H21N3O/c1-2-3-9-18(11-7-8-11)10-14-17-15-12(16)5-4-6-13(15)19-14/h4-6,11H,2-3,7-10,16H2,1H3
InChIKeyYJAVUOSGZSAVKX-UHFFFAOYSA-N
XLogP3.17
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[butyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[[butyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-4-amine (CID 79995382) is 2-[[butyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[[butyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[[butyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-4-amine is CCCCN(Cc1nc2c(N)cccc2o1)C1CC1.
What is the InChIKey of 2-[[butyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-4-amine?
The InChIKey is YJAVUOSGZSAVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-2-3-9-18(11-7-8-11)10-14-17-15-12(16)5-4-6-13(15)19-14/h4-6,11H,2-3,7-10,16H2,1H3.
What are the key properties of 2-[[butyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-4-amine?
2-[[butyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-4-amine has a molecular weight of 259.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 79995382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).