N-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]cyclopropanamine

C16H21N3O — CID 62586348

IUPACN-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]cyclopropanamine
SMILESc1ccc2oc(N3CCCC(CNC4CC4)C3)nc2c1
InChIInChI=1S/C16H21N3O/c1-2-6-15-14(5-1)18-16(20-15)19-9-3-4-12(11-19)10-17-13-7-8-13/h1-2,5-6,12-13,17H,3-4,7-11H2
InChIKeyMNQAEDIDHQPBJG-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.80
Rot. Bonds4

About N-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]cyclopropanamine

N-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]cyclopropanamine (PubChem CID 62586348) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]cyclopropanamine
PubChem CID62586348
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]cyclopropanamine
SMILESc1ccc2oc(N3CCCC(CNC4CC4)C3)nc2c1
InChIInChI=1S/C16H21N3O/c1-2-6-15-14(5-1)18-16(20-15)19-9-3-4-12(11-19)10-17-13-7-8-13/h1-2,5-6,12-13,17H,3-4,7-11H2
InChIKeyMNQAEDIDHQPBJG-UHFFFAOYSA-N
XLogP2.80
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzoxazol-2-yl)-N-(cyclopropylmethyl)piperidin-4-amine
CID 115307563
[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methanol
CID 62371883
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1,3-benzoxazole
CID 95316634
(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 51373554
1-(1,3-benzoxazol-2-yl)-N-benzylpiperidine-3-carboxamide
CID 3622789
1-(1,3-benzoxazol-2-yl)-N-benzylpiperidin-4-amine
CID 122154060
2-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]amino]ethanol
CID 146081262
tert-butyl N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]carbamate
CID 71632456
1-(1,3-benzoxazol-2-yl)-N-[2-(cycloheptylamino)ethyl]piperidine-4-carboxamide
CID 119620972
1-(1,3-benzoxazol-2-yl)pyrrolidine-3,4-diol
CID 106673452
2-[(3S)-3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1,3-benzoxazole
CID 97211645

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]cyclopropanamine (CID 62586348) is N-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]cyclopropanamine is c1ccc2oc(N3CCCC(CNC4CC4)C3)nc2c1.
What is the InChIKey of N-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]cyclopropanamine?
The InChIKey is MNQAEDIDHQPBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-2-6-15-14(5-1)18-16(20-15)19-9-3-4-12(11-19)10-17-13-7-8-13/h1-2,5-6,12-13,17H,3-4,7-11H2.
What are the key properties of N-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]cyclopropanamine?
N-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]cyclopropanamine has a molecular weight of 271.36 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 62586348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).