1-amino-3-[3-(3-propylhex-1-ynyl)phenyl]propan-2-ol

C18H27NO — CID 66629243

IUPAC1-amino-3-[3-(3-propylhex-1-ynyl)phenyl]propan-2-ol
SMILESCCCC(C#Cc1cccc(CC(O)CN)c1)CCC
InChIInChI=1S/C18H27NO/c1-3-6-15(7-4-2)10-11-16-8-5-9-17(12-16)13-18(20)14-19/h5,8-9,12,15,18,20H,3-4,6-7,13-14,19H2,1-2H3
InChIKeyDEMSSUROLUNHDY-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.12
Rot. Bonds7

About 1-amino-3-[3-(3-propylhex-1-ynyl)phenyl]propan-2-ol

1-amino-3-[3-(3-propylhex-1-ynyl)phenyl]propan-2-ol (PubChem CID 66629243) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-amino-3-[3-(3-propylhex-1-ynyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name1-amino-3-[3-(3-propylhex-1-ynyl)phenyl]propan-2-ol
PubChem CID66629243
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name1-amino-3-[3-(3-propylhex-1-ynyl)phenyl]propan-2-ol
SMILESCCCC(C#Cc1cccc(CC(O)CN)c1)CCC
InChIInChI=1S/C18H27NO/c1-3-6-15(7-4-2)10-11-16-8-5-9-17(12-16)13-18(20)14-19/h5,8-9,12,15,18,20H,3-4,6-7,13-14,19H2,1-2H3
InChIKeyDEMSSUROLUNHDY-UHFFFAOYSA-N
XLogP3.12
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-amino-3-[3-(3-propylhex-1-ynyl)phenyl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-(3-propylhex-1-ynyl)phenyl]propan-2-ol?
The IUPAC name of 1-amino-3-[3-(3-propylhex-1-ynyl)phenyl]propan-2-ol (CID 66629243) is 1-amino-3-[3-(3-propylhex-1-ynyl)phenyl]propan-2-ol.
What is the SMILES notation for 1-amino-3-[3-(3-propylhex-1-ynyl)phenyl]propan-2-ol?
The canonical SMILES for 1-amino-3-[3-(3-propylhex-1-ynyl)phenyl]propan-2-ol is CCCC(C#Cc1cccc(CC(O)CN)c1)CCC.
What is the InChIKey of 1-amino-3-[3-(3-propylhex-1-ynyl)phenyl]propan-2-ol?
The InChIKey is DEMSSUROLUNHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-3-6-15(7-4-2)10-11-16-8-5-9-17(12-16)13-18(20)14-19/h5,8-9,12,15,18,20H,3-4,6-7,13-14,19H2,1-2H3.
What are the key properties of 1-amino-3-[3-(3-propylhex-1-ynyl)phenyl]propan-2-ol?
1-amino-3-[3-(3-propylhex-1-ynyl)phenyl]propan-2-ol has a molecular weight of 273.42 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-(3-propylhex-1-ynyl)phenyl]propan-2-ol is sourced from PubChem (CID 66629243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).