2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine

C14H19N3O — CID 107411287

IUPAC2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine
SMILESCC1CCC(CNc2nc3cc(N)ccc3o2)C1
InChIInChI=1S/C14H19N3O/c1-9-2-3-10(6-9)8-16-14-17-12-7-11(15)4-5-13(12)18-14/h4-5,7,9-10H,2-3,6,8,15H2,1H3,(H,16,17)
InChIKeyUNKVZTFIHLHXNC-UHFFFAOYSA-N
MW245.33 g/mol
LogP3.26
Rot. Bonds3

About 2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine

2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine (PubChem CID 107411287) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine
PubChem CID107411287
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine
SMILESCC1CCC(CNc2nc3cc(N)ccc3o2)C1
InChIInChI=1S/C14H19N3O/c1-9-2-3-10(6-9)8-16-14-17-12-7-11(15)4-5-13(12)18-14/h4-5,7,9-10H,2-3,6,8,15H2,1H3,(H,16,17)
InChIKeyUNKVZTFIHLHXNC-UHFFFAOYSA-N
XLogP3.26
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(1-methylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79890123
2-N-[(1-ethylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79890198
2-N-[(2-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 107416631
2-N-(4-methylcyclohexyl)-1,3-benzoxazole-2,5-diamine
CID 79885447
2-N-(2-cyclopentylethyl)-1,3-benzoxazole-2,5-diamine
CID 79884557
2-N-(2,2-dicyclopropylethyl)-1,3-benzoxazole-2,5-diamine
CID 79890367
2-N-(cyclohexylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79891086
2-N-[(1-methylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,6-diamine
CID 79893362
2-N-(2,3-dimethylcyclopentyl)-1,3-benzoxazole-2,5-diamine
CID 79890745
2-N-(1,4-dithian-2-ylmethyl)-1,3-benzoxazole-2,5-diamine
CID 113489297
2-N-(1-cyclopropylethyl)-1,3-benzoxazole-2,5-diamine
CID 79885238
2-[(5-amino-1,3-benzoxazol-2-yl)amino]-N-propylacetamide
CID 79885020

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine (CID 107411287) is 2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine is CC1CCC(CNc2nc3cc(N)ccc3o2)C1.
What is the InChIKey of 2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine?
The InChIKey is UNKVZTFIHLHXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-9-2-3-10(6-9)8-16-14-17-12-7-11(15)4-5-13(12)18-14/h4-5,7,9-10H,2-3,6,8,15H2,1H3,(H,16,17).
What are the key properties of 2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine?
2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine has a molecular weight of 245.33 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 107411287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).