N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine

C12H17N3O — CID 115201041

IUPACN'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
SMILESCc1nc2cc(NCCCCN)ccc2o1
InChIInChI=1S/C12H17N3O/c1-9-15-11-8-10(4-5-12(11)16-9)14-7-3-2-6-13/h4-5,8,14H,2-3,6-7,13H2,1H3
InChIKeyYHDYQJWDZVACCM-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.29
Rot. Bonds5

About N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine

N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine (PubChem CID 115201041) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
PubChem CID115201041
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC NameN'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
SMILESCc1nc2cc(NCCCCN)ccc2o1
InChIInChI=1S/C12H17N3O/c1-9-15-11-8-10(4-5-12(11)16-9)14-7-3-2-6-13/h4-5,8,14H,2-3,6-7,13H2,1H3
InChIKeyYHDYQJWDZVACCM-UHFFFAOYSA-N
XLogP2.29
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine
CID 115197129
4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115218475
N-ethyl-2-methyl-1,3-benzoxazol-5-amine
CID 28676121
2-amino-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115241048
2-methyl-N-(2-methylpropyl)-1,3-benzoxazol-5-amine
CID 28675901
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
CID 61273973
2-methyl-N-(piperazin-1-ylmethyl)-1,3-benzoxazol-5-amine
CID 115229812
2-methyl-N-(2-piperazin-1-ylethyl)-1,3-benzoxazol-5-amine
CID 115230302
N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]ethane-1,2-diamine
CID 115195341
3-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61276265
N-methyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine
CID 115195764
2-fluoro-4-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,4-diamine
CID 115123777

Frequently Asked Questions

What is the IUPAC name of N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine?
The IUPAC name of N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine (CID 115201041) is N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine.
What is the SMILES notation for N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine?
The canonical SMILES for N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine is Cc1nc2cc(NCCCCN)ccc2o1.
What is the InChIKey of N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine?
The InChIKey is YHDYQJWDZVACCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-9-15-11-8-10(4-5-12(11)16-9)14-7-3-2-6-13/h4-5,8,14H,2-3,6-7,13H2,1H3.
What are the key properties of N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine?
N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine has a molecular weight of 219.29 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine is sourced from PubChem (CID 115201041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).