N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-pyrrolidin-3-ylethanamine

C15H21N3O — CID 115210874

IUPACN-[2-(1,3-benzoxazol-6-yl)ethyl]-2-pyrrolidin-3-ylethanamine
SMILESc1nc2ccc(CCNCCC3CCNC3)cc2o1
InChIInChI=1S/C15H21N3O/c1-2-14-15(19-11-18-14)9-12(1)3-6-16-7-4-13-5-8-17-10-13/h1-2,9,11,13,16-17H,3-8,10H2
InChIKeySOPHLXHHXRNCQR-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.96
Rot. Bonds6

About N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-pyrrolidin-3-ylethanamine

N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-pyrrolidin-3-ylethanamine (PubChem CID 115210874) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-pyrrolidin-3-ylethanamine.

Molecular Properties

Compound NameN-[2-(1,3-benzoxazol-6-yl)ethyl]-2-pyrrolidin-3-ylethanamine
PubChem CID115210874
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC NameN-[2-(1,3-benzoxazol-6-yl)ethyl]-2-pyrrolidin-3-ylethanamine
SMILESc1nc2ccc(CCNCCC3CCNC3)cc2o1
InChIInChI=1S/C15H21N3O/c1-2-14-15(19-11-18-14)9-12(1)3-6-16-7-4-13-5-8-17-10-13/h1-2,9,11,13,16-17H,3-8,10H2
InChIKeySOPHLXHHXRNCQR-UHFFFAOYSA-N
XLogP1.96
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.96
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-piperidin-3-ylethyl)-1,3-benzoxazol-6-amine
CID 115211281
6-(azetidin-3-ylmethyl)-1,3-benzoxazole
CID 116925337
3-[[2-(1,3-benzoxazol-6-yl)ethylamino]methyl]cyclobutan-1-amine
CID 115214300
N-[2-(1,3-benzoxazol-6-yl)ethyl]-N-methylpiperidin-4-amine
CID 115118528
2-methyl-6-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazole
CID 116925486
N-[2-(1,3-benzoxazol-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206591
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(1,3-benzoxazol-6-yl)ethanamine
CID 115245921
N-(piperidin-3-ylmethyl)-1,3-benzoxazol-6-amine
CID 115209518
6-(piperidin-4-ylmethoxy)-1,3-benzoxazole
CID 84695642
N-[(4-propylphenyl)methyl]-2-pyrrolidin-3-ylethanamine
CID 115210731
2-(3,4-dimethylphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine
CID 115208960
N-[2-(2,4-dimethylphenyl)ethyl]-2-pyrrolidin-3-ylethanamine
CID 115210856

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-pyrrolidin-3-ylethanamine?
The IUPAC name of N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-pyrrolidin-3-ylethanamine (CID 115210874) is N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-pyrrolidin-3-ylethanamine.
What is the SMILES notation for N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-pyrrolidin-3-ylethanamine?
The canonical SMILES for N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-pyrrolidin-3-ylethanamine is c1nc2ccc(CCNCCC3CCNC3)cc2o1.
What is the InChIKey of N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-pyrrolidin-3-ylethanamine?
The InChIKey is SOPHLXHHXRNCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-2-14-15(19-11-18-14)9-12(1)3-6-16-7-4-13-5-8-17-10-13/h1-2,9,11,13,16-17H,3-8,10H2.
What are the key properties of N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-pyrrolidin-3-ylethanamine?
N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-pyrrolidin-3-ylethanamine has a molecular weight of 259.35 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-pyrrolidin-3-ylethanamine is sourced from PubChem (CID 115210874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).