1-[3,4-bis(aminomethyl)-5-(2-hydroxypropyl)phenyl]propan-2-ol

C14H24N2O2 — CID 101292380

IUPAC1-[3,4-bis(aminomethyl)-5-(2-hydroxypropyl)phenyl]propan-2-ol
SMILESCC(O)Cc1cc(CN)c(CN)c(CC(C)O)c1
InChIInChI=1S/C14H24N2O2/c1-9(17)3-11-5-12(4-10(2)18)14(8-16)13(6-11)7-15/h5-6,9-10,17-18H,3-4,7-8,15-16H2,1-2H3
InChIKeyFZQCUPURVABJIP-UHFFFAOYSA-N
MW252.36 g/mol
LogP0.45
Rot. Bonds6

About 1-[3,4-bis(aminomethyl)-5-(2-hydroxypropyl)phenyl]propan-2-ol

1-[3,4-bis(aminomethyl)-5-(2-hydroxypropyl)phenyl]propan-2-ol (PubChem CID 101292380) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-[3,4-bis(aminomethyl)-5-(2-hydroxypropyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name1-[3,4-bis(aminomethyl)-5-(2-hydroxypropyl)phenyl]propan-2-ol
PubChem CID101292380
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name1-[3,4-bis(aminomethyl)-5-(2-hydroxypropyl)phenyl]propan-2-ol
SMILESCC(O)Cc1cc(CN)c(CN)c(CC(C)O)c1
InChIInChI=1S/C14H24N2O2/c1-9(17)3-11-5-12(4-10(2)18)14(8-16)13(6-11)7-15/h5-6,9-10,17-18H,3-4,7-8,15-16H2,1-2H3
InChIKeyFZQCUPURVABJIP-UHFFFAOYSA-N
XLogP0.45
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(aminomethyl)-5-(2-hydroxypropyl)phenyl]propan-2-ol?
The IUPAC name of 1-[3,4-bis(aminomethyl)-5-(2-hydroxypropyl)phenyl]propan-2-ol (CID 101292380) is 1-[3,4-bis(aminomethyl)-5-(2-hydroxypropyl)phenyl]propan-2-ol.
What is the SMILES notation for 1-[3,4-bis(aminomethyl)-5-(2-hydroxypropyl)phenyl]propan-2-ol?
The canonical SMILES for 1-[3,4-bis(aminomethyl)-5-(2-hydroxypropyl)phenyl]propan-2-ol is CC(O)Cc1cc(CN)c(CN)c(CC(C)O)c1.
What is the InChIKey of 1-[3,4-bis(aminomethyl)-5-(2-hydroxypropyl)phenyl]propan-2-ol?
The InChIKey is FZQCUPURVABJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-9(17)3-11-5-12(4-10(2)18)14(8-16)13(6-11)7-15/h5-6,9-10,17-18H,3-4,7-8,15-16H2,1-2H3.
What are the key properties of 1-[3,4-bis(aminomethyl)-5-(2-hydroxypropyl)phenyl]propan-2-ol?
1-[3,4-bis(aminomethyl)-5-(2-hydroxypropyl)phenyl]propan-2-ol has a molecular weight of 252.36 g/mol, XLogP of 0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(aminomethyl)-5-(2-hydroxypropyl)phenyl]propan-2-ol is sourced from PubChem (CID 101292380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).