4-(aminomethyl)-6-propan-2-ylbenzene-1,3-diol;4-(piperidin-4-ylmethyl)aniline

C22H33N3O2 — CID 144915464

IUPAC4-(aminomethyl)-6-propan-2-ylbenzene-1,3-diol;4-(piperidin-4-ylmethyl)aniline
SMILESCC(C)c1cc(CN)c(O)cc1O.Nc1ccc(CC2CCNCC2)cc1
InChIInChI=1S/C12H18N2.C10H15NO2/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11;1-6(2)8-3-7(5-11)9(12)4-10(8)13/h1-4,11,14H,5-9,13H2;3-4,6,12-13H,5,11H2,1-2H3
InChIKeyRJQZRNXTLLJQKA-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.49
Rot. Bonds4

About 4-(aminomethyl)-6-propan-2-ylbenzene-1,3-diol;4-(piperidin-4-ylmethyl)aniline

4-(aminomethyl)-6-propan-2-ylbenzene-1,3-diol;4-(piperidin-4-ylmethyl)aniline (PubChem CID 144915464) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 4-(aminomethyl)-6-propan-2-ylbenzene-1,3-diol;4-(piperidin-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-(aminomethyl)-6-propan-2-ylbenzene-1,3-diol;4-(piperidin-4-ylmethyl)aniline
PubChem CID144915464
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name4-(aminomethyl)-6-propan-2-ylbenzene-1,3-diol;4-(piperidin-4-ylmethyl)aniline
SMILESCC(C)c1cc(CN)c(O)cc1O.Nc1ccc(CC2CCNCC2)cc1
InChIInChI=1S/C12H18N2.C10H15NO2/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11;1-6(2)8-3-7(5-11)9(12)4-10(8)13/h1-4,11,14H,5-9,13H2;3-4,6,12-13H,5,11H2,1-2H3
InChIKeyRJQZRNXTLLJQKA-UHFFFAOYSA-N
XLogP3.49
TPSA104.53 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4-fluoro-3-propan-2-ylphenyl)methyl]piperidine
CID 117343574
2-amino-4-(piperidin-4-ylmethyl)phenol
CID 117117856
4-(piperidin-4-ylmethyl)phenol
CID 17039495
2-(piperidin-4-ylmethyl)-3,6-di(propan-2-yl)phenol
CID 117441142
4-[(3-bromo-4-fluoro-5-propan-2-ylphenyl)methyl]piperidine
CID 117499962
[2-(piperidin-4-ylmethyl)phenyl]methanamine
CID 105456757
4-[[4-(1-methylazetidin-3-yl)oxyphenyl]methyl]piperidine
CID 117405627
4-(azepan-4-ylmethyl)phenol
CID 83261604
4,5-dimethyl-2-(piperidin-4-ylmethyl)phenol
CID 84786987
4-(azepan-3-ylmethyl)aniline
CID 131866248
4-[(4-ethoxyphenyl)methyl]piperidine
CID 4778265
methyl 2-[4-(piperidin-4-ylmethyl)phenyl]acetate
CID 118703296

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-propan-2-ylbenzene-1,3-diol;4-(piperidin-4-ylmethyl)aniline?
The IUPAC name of 4-(aminomethyl)-6-propan-2-ylbenzene-1,3-diol;4-(piperidin-4-ylmethyl)aniline (CID 144915464) is 4-(aminomethyl)-6-propan-2-ylbenzene-1,3-diol;4-(piperidin-4-ylmethyl)aniline.
What is the SMILES notation for 4-(aminomethyl)-6-propan-2-ylbenzene-1,3-diol;4-(piperidin-4-ylmethyl)aniline?
The canonical SMILES for 4-(aminomethyl)-6-propan-2-ylbenzene-1,3-diol;4-(piperidin-4-ylmethyl)aniline is CC(C)c1cc(CN)c(O)cc1O.Nc1ccc(CC2CCNCC2)cc1.
What is the InChIKey of 4-(aminomethyl)-6-propan-2-ylbenzene-1,3-diol;4-(piperidin-4-ylmethyl)aniline?
The InChIKey is RJQZRNXTLLJQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2.C10H15NO2/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11;1-6(2)8-3-7(5-11)9(12)4-10(8)13/h1-4,11,14H,5-9,13H2;3-4,6,12-13H,5,11H2,1-2H3.
What are the key properties of 4-(aminomethyl)-6-propan-2-ylbenzene-1,3-diol;4-(piperidin-4-ylmethyl)aniline?
4-(aminomethyl)-6-propan-2-ylbenzene-1,3-diol;4-(piperidin-4-ylmethyl)aniline has a molecular weight of 371.53 g/mol, XLogP of 3.49, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6-propan-2-ylbenzene-1,3-diol;4-(piperidin-4-ylmethyl)aniline is sourced from PubChem (CID 144915464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).