2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazol-5-amine

C16H22N4O — CID 79959773

IUPAC2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(CN3CCN(CC4CC4)CC3)nc2c1
InChIInChI=1S/C16H22N4O/c17-13-3-4-15-14(9-13)18-16(21-15)11-20-7-5-19(6-8-20)10-12-1-2-12/h3-4,9,12H,1-2,5-8,10-11,17H2
InChIKeyDUVSKQGLUAJAJP-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.94
Rot. Bonds4

About 2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazol-5-amine

2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazol-5-amine (PubChem CID 79959773) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazol-5-amine
PubChem CID79959773
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(CN3CCN(CC4CC4)CC3)nc2c1
InChIInChI=1S/C16H22N4O/c17-13-3-4-15-14(9-13)18-16(21-15)11-20-7-5-19(6-8-20)10-12-1-2-12/h3-4,9,12H,1-2,5-8,10-11,17H2
InChIKeyDUVSKQGLUAJAJP-UHFFFAOYSA-N
XLogP1.94
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(azocan-1-ylmethyl)-1,3-benzoxazol-5-amine
CID 79964558
2-[4-[(5-amino-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]ethanol
CID 79964992
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-1,3-benzoxazol-5-amine
CID 115558977
2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-5-amine
CID 79964226
2-(8-azaspiro[4.5]decan-8-ylmethyl)-1,3-benzoxazol-5-amine
CID 79959976
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzoxazol-5-amine
CID 79959759
2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3-benzoxazol-5-amine
CID 114462412
2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-1,3-benzoxazol-5-amine
CID 79964568
4-[(5-amino-1,3-benzoxazol-2-yl)methyl]-3-methylpiperazin-2-one
CID 79964822
2-N-[(1-ethylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79890198
2-[(3-methoxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-6-amine
CID 103530830
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-1,3-benzoxazol-5-amine
CID 79959744

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazol-5-amine (CID 79959773) is 2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazol-5-amine is Nc1ccc2oc(CN3CCN(CC4CC4)CC3)nc2c1.
What is the InChIKey of 2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazol-5-amine?
The InChIKey is DUVSKQGLUAJAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c17-13-3-4-15-14(9-13)18-16(21-15)11-20-7-5-19(6-8-20)10-12-1-2-12/h3-4,9,12H,1-2,5-8,10-11,17H2.
What are the key properties of 2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazol-5-amine?
2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazol-5-amine has a molecular weight of 286.38 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79959773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).