N-(1,3-benzoxazol-6-ylmethyl)-2-pyrrolidin-2-ylethanamine

C14H19N3O — CID 115210326

IUPACN-(1,3-benzoxazol-6-ylmethyl)-2-pyrrolidin-2-ylethanamine
SMILESc1nc2ccc(CNCCC3CCCN3)cc2o1
InChIInChI=1S/C14H19N3O/c1-2-12(16-6-1)5-7-15-9-11-3-4-13-14(8-11)18-10-17-13/h3-4,8,10,12,15-16H,1-2,5-7,9H2
InChIKeyQKDLHWJIWJRNHB-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.06
Rot. Bonds5

About N-(1,3-benzoxazol-6-ylmethyl)-2-pyrrolidin-2-ylethanamine

N-(1,3-benzoxazol-6-ylmethyl)-2-pyrrolidin-2-ylethanamine (PubChem CID 115210326) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is N-(1,3-benzoxazol-6-ylmethyl)-2-pyrrolidin-2-ylethanamine.

Molecular Properties

Compound NameN-(1,3-benzoxazol-6-ylmethyl)-2-pyrrolidin-2-ylethanamine
PubChem CID115210326
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC NameN-(1,3-benzoxazol-6-ylmethyl)-2-pyrrolidin-2-ylethanamine
SMILESc1nc2ccc(CNCCC3CCCN3)cc2o1
InChIInChI=1S/C14H19N3O/c1-2-12(16-6-1)5-7-15-9-11-3-4-13-14(8-11)18-10-17-13/h3-4,8,10,12,15-16H,1-2,5-7,9H2
InChIKeyQKDLHWJIWJRNHB-UHFFFAOYSA-N
XLogP2.06
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.06
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-[(4-tert-butylphenyl)methyl]-2-pyrrolidin-2-ylethanamine
CID 115210269
N'-(1,3-benzoxazol-6-ylmethyl)-N-ethylethane-1,2-diamine
CID 115205865
5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole
CID 82279461
1-(1,3-benzoxazol-6-yl)-N-(chloromethyl)methanamine
CID 115263067
N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-pyrrolidin-3-ylethanamine
CID 115210874
(1,3-benzoxazol-6-ylmethylamino)methanol
CID 115229031
1-N-(1,3-benzoxazol-6-ylmethyl)butane-1,3-diamine
CID 115199329
2-(1,3-benzoxazol-6-ylmethylamino)acetaldehyde
CID 115222967
1-[(1,3-benzoxazol-6-ylmethylamino)methyl]cyclopropan-1-amine
CID 115256700
1-N-(1,3-benzoxazol-6-ylmethyl)cyclopentane-1,2-diamine
CID 115117420
1-[(1,3-benzoxazol-6-ylmethylamino)methyl]cyclobutane-1-carbonitrile
CID 115245286
N-[2-(4-ethylphenyl)ethyl]-2-pyrrolidin-2-ylethanamine
CID 115210402

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-6-ylmethyl)-2-pyrrolidin-2-ylethanamine?
The IUPAC name of N-(1,3-benzoxazol-6-ylmethyl)-2-pyrrolidin-2-ylethanamine (CID 115210326) is N-(1,3-benzoxazol-6-ylmethyl)-2-pyrrolidin-2-ylethanamine.
What is the SMILES notation for N-(1,3-benzoxazol-6-ylmethyl)-2-pyrrolidin-2-ylethanamine?
The canonical SMILES for N-(1,3-benzoxazol-6-ylmethyl)-2-pyrrolidin-2-ylethanamine is c1nc2ccc(CNCCC3CCCN3)cc2o1.
What is the InChIKey of N-(1,3-benzoxazol-6-ylmethyl)-2-pyrrolidin-2-ylethanamine?
The InChIKey is QKDLHWJIWJRNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-2-12(16-6-1)5-7-15-9-11-3-4-13-14(8-11)18-10-17-13/h3-4,8,10,12,15-16H,1-2,5-7,9H2.
What are the key properties of N-(1,3-benzoxazol-6-ylmethyl)-2-pyrrolidin-2-ylethanamine?
N-(1,3-benzoxazol-6-ylmethyl)-2-pyrrolidin-2-ylethanamine has a molecular weight of 245.33 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-6-ylmethyl)-2-pyrrolidin-2-ylethanamine is sourced from PubChem (CID 115210326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).