N-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazol-2-amine

C13H17N3O — CID 63623825

IUPACN-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazol-2-amine
SMILESc1ccc2oc(NCCC3CCNC3)nc2c1
InChIInChI=1S/C13H17N3O/c1-2-4-12-11(3-1)16-13(17-12)15-8-6-10-5-7-14-9-10/h1-4,10,14H,5-9H2,(H,15,16)
InChIKeyRKHGICQZDUVSMV-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.24
Rot. Bonds4

About N-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazol-2-amine

N-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazol-2-amine (PubChem CID 63623825) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazol-2-amine
PubChem CID63623825
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazol-2-amine
SMILESc1ccc2oc(NCCC3CCNC3)nc2c1
InChIInChI=1S/C13H17N3O/c1-2-4-12-11(3-1)16-13(17-12)15-8-6-10-5-7-14-9-10/h1-4,10,14H,5-9H2,(H,15,16)
InChIKeyRKHGICQZDUVSMV-UHFFFAOYSA-N
XLogP2.24
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine
CID 62381342
N-(oxan-4-ylmethyl)-1,3-benzoxazol-2-amine
CID 62351549
N-propyl-1,3-benzoxazol-2-amine
CID 584386
N'-(1,3-benzoxazol-2-yl)-N-cycloheptylethane-1,2-diamine
CID 115306743
N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine
CID 97164630
N-(1,3-benzoxazol-2-yl)-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 63318578
6-decyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine
CID 172873735
2-methyl-N-(2-pyrrolidin-3-ylethyl)pyrazol-3-amine
CID 103542541
N-(4-chlorobutyl)-1,3-benzoxazol-2-amine
CID 106845081
5-nitro-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride
CID 71635908
N-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-2-amine
CID 55023477
2-(3-piperidin-3-ylpropoxy)-1,3-benzoxazole;hydrochloride
CID 71636674

Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of N-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazol-2-amine (CID 63623825) is N-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazol-2-amine is c1ccc2oc(NCCC3CCNC3)nc2c1.
What is the InChIKey of N-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazol-2-amine?
The InChIKey is RKHGICQZDUVSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-2-4-12-11(3-1)16-13(17-12)15-8-6-10-5-7-14-9-10/h1-4,10,14H,5-9H2,(H,15,16).
What are the key properties of N-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazol-2-amine?
N-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazol-2-amine has a molecular weight of 231.30 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 63623825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).