1-[5-(aminomethyl)-2-(2-hydroxypropyl)-4-[(2-hydroxypropylamino)methyl]phenyl]propan-2-ol

C17H30N2O3 — CID 101292407

IUPAC1-[5-(aminomethyl)-2-(2-hydroxypropyl)-4-[(2-hydroxypropylamino)methyl]phenyl]propan-2-ol
SMILESCC(O)CNCc1cc(CC(C)O)c(CC(C)O)cc1CN
InChIInChI=1S/C17H30N2O3/c1-11(20)4-14-6-16(8-18)17(10-19-9-13(3)22)7-15(14)5-12(2)21/h6-7,11-13,19-22H,4-5,8-10,18H2,1-3H3
InChIKeyOJUCJXBWFPHPAO-UHFFFAOYSA-N
MW310.44 g/mol
LogP0.46
Rot. Bonds9

About 1-[5-(aminomethyl)-2-(2-hydroxypropyl)-4-[(2-hydroxypropylamino)methyl]phenyl]propan-2-ol

1-[5-(aminomethyl)-2-(2-hydroxypropyl)-4-[(2-hydroxypropylamino)methyl]phenyl]propan-2-ol (PubChem CID 101292407) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-[5-(aminomethyl)-2-(2-hydroxypropyl)-4-[(2-hydroxypropylamino)methyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1-[5-(aminomethyl)-2-(2-hydroxypropyl)-4-[(2-hydroxypropylamino)methyl]phenyl]propan-2-ol
PubChem CID101292407
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name1-[5-(aminomethyl)-2-(2-hydroxypropyl)-4-[(2-hydroxypropylamino)methyl]phenyl]propan-2-ol
SMILESCC(O)CNCc1cc(CC(C)O)c(CC(C)O)cc1CN
InChIInChI=1S/C17H30N2O3/c1-11(20)4-14-6-16(8-18)17(10-19-9-13(3)22)7-15(14)5-12(2)21/h6-7,11-13,19-22H,4-5,8-10,18H2,1-3H3
InChIKeyOJUCJXBWFPHPAO-UHFFFAOYSA-N
XLogP0.46
TPSA98.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)-2-(2-hydroxypropyl)-4-[(2-hydroxypropylamino)methyl]phenyl]propan-2-ol?
The IUPAC name of 1-[5-(aminomethyl)-2-(2-hydroxypropyl)-4-[(2-hydroxypropylamino)methyl]phenyl]propan-2-ol (CID 101292407) is 1-[5-(aminomethyl)-2-(2-hydroxypropyl)-4-[(2-hydroxypropylamino)methyl]phenyl]propan-2-ol.
What is the SMILES notation for 1-[5-(aminomethyl)-2-(2-hydroxypropyl)-4-[(2-hydroxypropylamino)methyl]phenyl]propan-2-ol?
The canonical SMILES for 1-[5-(aminomethyl)-2-(2-hydroxypropyl)-4-[(2-hydroxypropylamino)methyl]phenyl]propan-2-ol is CC(O)CNCc1cc(CC(C)O)c(CC(C)O)cc1CN.
What is the InChIKey of 1-[5-(aminomethyl)-2-(2-hydroxypropyl)-4-[(2-hydroxypropylamino)methyl]phenyl]propan-2-ol?
The InChIKey is OJUCJXBWFPHPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-11(20)4-14-6-16(8-18)17(10-19-9-13(3)22)7-15(14)5-12(2)21/h6-7,11-13,19-22H,4-5,8-10,18H2,1-3H3.
What are the key properties of 1-[5-(aminomethyl)-2-(2-hydroxypropyl)-4-[(2-hydroxypropylamino)methyl]phenyl]propan-2-ol?
1-[5-(aminomethyl)-2-(2-hydroxypropyl)-4-[(2-hydroxypropylamino)methyl]phenyl]propan-2-ol has a molecular weight of 310.44 g/mol, XLogP of 0.46, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)-2-(2-hydroxypropyl)-4-[(2-hydroxypropylamino)methyl]phenyl]propan-2-ol is sourced from PubChem (CID 101292407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).