3-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]propane-1,2-diol

C14H23N3O2 — CID 170828993

IUPAC3-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]propane-1,2-diol
SMILESCN1CCN(c2ccc(C(O)C(O)CN)cc2)CC1
InChIInChI=1S/C14H23N3O2/c1-16-6-8-17(9-7-16)12-4-2-11(3-5-12)14(19)13(18)10-15/h2-5,13-14,18-19H,6-10,15H2,1H3
InChIKeyYIHRIHPSNUQEIH-UHFFFAOYSA-N
MW265.36 g/mol
LogP-0.21
Rot. Bonds4

About 3-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]propane-1,2-diol

3-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]propane-1,2-diol (PubChem CID 170828993) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]propane-1,2-diol
PubChem CID170828993
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name3-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]propane-1,2-diol
SMILESCN1CCN(c2ccc(C(O)C(O)CN)cc2)CC1
InChIInChI=1S/C14H23N3O2/c1-16-6-8-17(9-7-16)12-4-2-11(3-5-12)14(19)13(18)10-15/h2-5,13-14,18-19H,6-10,15H2,1H3
InChIKeyYIHRIHPSNUQEIH-UHFFFAOYSA-N
XLogP-0.21
TPSA72.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol
CID 170829272
tert-butyl 4-[4-(3-amino-1,2-dihydroxypropyl)phenyl]piperazine-1-carboxylate
CID 170829181
(1R)-1-[4-(4-methylpiperazin-1-yl)phenyl]propan-1-amine
CID 113242060
(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanamine;dihydrochloride
CID 67403541
3-amino-3-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 170876139
3-chloro-1-(4-pyrrolidin-1-ylphenyl)propane-1,2-diol
CID 171863294
1-[4-(bromomethyl)phenyl]-4-methylpiperazine
CID 106548265
3-amino-1-(3-piperidin-1-ylphenyl)propane-1,2-diol
CID 170828843
1-ethyl-4-(4-propan-2-ylphenyl)piperazine;bis(1-methyl-4-(4-propan-2-ylphenyl)piperazine)
CID 158500114
2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075
2-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]acetaldehyde
CID 87854614
1-[4-(1-fluoro-2,2-dimethylpropyl)phenyl]-4-methylpiperazine
CID 71102032

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]propane-1,2-diol?
The IUPAC name of 3-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]propane-1,2-diol (CID 170828993) is 3-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]propane-1,2-diol is CN1CCN(c2ccc(C(O)C(O)CN)cc2)CC1.
What is the InChIKey of 3-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]propane-1,2-diol?
The InChIKey is YIHRIHPSNUQEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-16-6-8-17(9-7-16)12-4-2-11(3-5-12)14(19)13(18)10-15/h2-5,13-14,18-19H,6-10,15H2,1H3.
What are the key properties of 3-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]propane-1,2-diol?
3-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]propane-1,2-diol has a molecular weight of 265.36 g/mol, XLogP of -0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]propane-1,2-diol is sourced from PubChem (CID 170828993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).