1-[N-[(4-piperazin-1-yloxan-4-yl)methyl]anilino]propan-1-ol

C19H31N3O2 — CID 139471227

IUPAC1-[N-[(4-piperazin-1-yloxan-4-yl)methyl]anilino]propan-1-ol
SMILESCCC(O)N(CC1(N2CCNCC2)CCOCC1)c1ccccc1
InChIInChI=1S/C19H31N3O2/c1-2-18(23)22(17-6-4-3-5-7-17)16-19(8-14-24-15-9-19)21-12-10-20-11-13-21/h3-7,18,20,23H,2,8-16H2,1H3
InChIKeySJRCWVBZLSBWBN-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.68
Rot. Bonds6

About 1-[N-[(4-piperazin-1-yloxan-4-yl)methyl]anilino]propan-1-ol

1-[N-[(4-piperazin-1-yloxan-4-yl)methyl]anilino]propan-1-ol (PubChem CID 139471227) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[N-[(4-piperazin-1-yloxan-4-yl)methyl]anilino]propan-1-ol.

Molecular Properties

Compound Name1-[N-[(4-piperazin-1-yloxan-4-yl)methyl]anilino]propan-1-ol
PubChem CID139471227
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name1-[N-[(4-piperazin-1-yloxan-4-yl)methyl]anilino]propan-1-ol
SMILESCCC(O)N(CC1(N2CCNCC2)CCOCC1)c1ccccc1
InChIInChI=1S/C19H31N3O2/c1-2-18(23)22(17-6-4-3-5-7-17)16-19(8-14-24-15-9-19)21-12-10-20-11-13-21/h3-7,18,20,23H,2,8-16H2,1H3
InChIKeySJRCWVBZLSBWBN-UHFFFAOYSA-N
XLogP1.68
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[N-[(4-piperazin-1-yloxan-4-yl)methyl]anilino]propan-1-ol?
The IUPAC name of 1-[N-[(4-piperazin-1-yloxan-4-yl)methyl]anilino]propan-1-ol (CID 139471227) is 1-[N-[(4-piperazin-1-yloxan-4-yl)methyl]anilino]propan-1-ol.
What is the SMILES notation for 1-[N-[(4-piperazin-1-yloxan-4-yl)methyl]anilino]propan-1-ol?
The canonical SMILES for 1-[N-[(4-piperazin-1-yloxan-4-yl)methyl]anilino]propan-1-ol is CCC(O)N(CC1(N2CCNCC2)CCOCC1)c1ccccc1.
What is the InChIKey of 1-[N-[(4-piperazin-1-yloxan-4-yl)methyl]anilino]propan-1-ol?
The InChIKey is SJRCWVBZLSBWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-2-18(23)22(17-6-4-3-5-7-17)16-19(8-14-24-15-9-19)21-12-10-20-11-13-21/h3-7,18,20,23H,2,8-16H2,1H3.
What are the key properties of 1-[N-[(4-piperazin-1-yloxan-4-yl)methyl]anilino]propan-1-ol?
1-[N-[(4-piperazin-1-yloxan-4-yl)methyl]anilino]propan-1-ol has a molecular weight of 333.48 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-[(4-piperazin-1-yloxan-4-yl)methyl]anilino]propan-1-ol is sourced from PubChem (CID 139471227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).