N'-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine

C11H15N3O — CID 115197129

IUPACN'-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine
SMILESCc1nc2ccc(NCCCN)cc2o1
InChIInChI=1S/C11H15N3O/c1-8-14-10-4-3-9(7-11(10)15-8)13-6-2-5-12/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeySJNWFLDNFSJQHG-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.90
Rot. Bonds4

About N'-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine

N'-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine (PubChem CID 115197129) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is N'-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine
PubChem CID115197129
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC NameN'-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine
SMILESCc1nc2ccc(NCCCN)cc2o1
InChIInChI=1S/C11H15N3O/c1-8-14-10-4-3-9(7-11(10)15-8)13-6-2-5-12/h3-4,7,13H,2,5-6,12H2,1H3
InChIKeySJNWFLDNFSJQHG-UHFFFAOYSA-N
XLogP1.90
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.90
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-methyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine
CID 115195764
N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
CID 115201041
N-ethyl-N'-(2-methyl-1,3-benzoxazol-6-yl)ethane-1,2-diamine
CID 115205626
N-(hydrazinylmethyl)-2-methyl-1,3-benzoxazol-6-amine
CID 115260505
[(2-methyl-1,3-benzoxazol-6-yl)amino]methanol
CID 115228727
2-amino-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]propan-1-ol
CID 115120319
2-methyl-N-(2-piperazin-1-ylethyl)-1,3-benzoxazol-6-amine
CID 115230297
5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine
CID 96671897
4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115218475
4-amino-3,3-dimethyl-N-(2-methyl-1,3-benzoxazol-6-yl)butanamide
CID 115157214
N-methyl-1-(2-methyl-1,3-benzoxazol-6-yl)butane-1,4-diamine
CID 116949342
3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine
CID 115134955

Frequently Asked Questions

What is the IUPAC name of N'-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine?
The IUPAC name of N'-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine (CID 115197129) is N'-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine?
The canonical SMILES for N'-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine is Cc1nc2ccc(NCCCN)cc2o1.
What is the InChIKey of N'-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine?
The InChIKey is SJNWFLDNFSJQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-8-14-10-4-3-9(7-11(10)15-8)13-6-2-5-12/h3-4,7,13H,2,5-6,12H2,1H3.
What are the key properties of N'-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine?
N'-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine has a molecular weight of 205.26 g/mol, XLogP of 1.90, 4 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-6-yl)propane-1,3-diamine is sourced from PubChem (CID 115197129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).