5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine

C13H18N2O — CID 96671897

IUPAC5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine
SMILESCc1nc2ccc(CCCCCN)cc2o1
InChIInChI=1S/C13H18N2O/c1-10-15-12-7-6-11(9-13(12)16-10)5-3-2-4-8-14/h6-7,9H,2-5,8,14H2,1H3
InChIKeyWHAUQBNGPACTMO-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.81
Rot. Bonds5

About 5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine

5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine (PubChem CID 96671897) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine.

Molecular Properties

Compound Name5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine
PubChem CID96671897
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine
SMILESCc1nc2ccc(CCCCCN)cc2o1
InChIInChI=1S/C13H18N2O/c1-10-15-12-7-6-11(9-13(12)16-10)5-3-2-4-8-14/h6-7,9H,2-5,8,14H2,1H3
InChIKeyWHAUQBNGPACTMO-UHFFFAOYSA-N
XLogP2.81
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid
CID 98784268
3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine
CID 115134955
N-[3-(2-methyl-1,3-benzoxazol-6-yl)propyl]cyclopropanamine
CID 96672948
N-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]methanediamine
CID 115227219
N'-(2-methyl-1,3-benzoxazol-6-yl)propane-1,3-diamine
CID 115197129
2-[2-(2-methyl-1,3-benzoxazol-6-yl)ethylamino]ethanethiol
CID 115224265
N'-(2-aminoethyl)-N'-(6-decyl-1,3-benzoxazol-2-yl)ethane-1,2-diamine
CID 169298705
2-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,4-diamine
CID 115203408
3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,3-diamine
CID 117040391
N,2-dimethyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,4-diamine
CID 115202689
1-[[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]methyl]cyclopropan-1-amine
CID 115257069
N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 110791037

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine?
The IUPAC name of 5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine (CID 96671897) is 5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine.
What is the SMILES notation for 5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine?
The canonical SMILES for 5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine is Cc1nc2ccc(CCCCCN)cc2o1.
What is the InChIKey of 5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine?
The InChIKey is WHAUQBNGPACTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10-15-12-7-6-11(9-13(12)16-10)5-3-2-4-8-14/h6-7,9H,2-5,8,14H2,1H3.
What are the key properties of 5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine?
5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine has a molecular weight of 218.30 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine is sourced from PubChem (CID 96671897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).