3-amino-1-(3-chloro-5-propan-2-ylphenyl)propan-1-ol

C12H18ClNO — CID 84791946

IUPAC3-amino-1-(3-chloro-5-propan-2-ylphenyl)propan-1-ol
SMILESCC(C)c1cc(Cl)cc(C(O)CCN)c1
InChIInChI=1S/C12H18ClNO/c1-8(2)9-5-10(7-11(13)6-9)12(15)3-4-14/h5-8,12,15H,3-4,14H2,1-2H3
InChIKeyAHJNVCPBAFIGMG-UHFFFAOYSA-N
MW227.73 g/mol
LogP2.85
Rot. Bonds4

About 3-amino-1-(3-chloro-5-propan-2-ylphenyl)propan-1-ol

3-amino-1-(3-chloro-5-propan-2-ylphenyl)propan-1-ol (PubChem CID 84791946) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 3-amino-1-(3-chloro-5-propan-2-ylphenyl)propan-1-ol.

Molecular Properties

Compound Name3-amino-1-(3-chloro-5-propan-2-ylphenyl)propan-1-ol
PubChem CID84791946
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name3-amino-1-(3-chloro-5-propan-2-ylphenyl)propan-1-ol
SMILESCC(C)c1cc(Cl)cc(C(O)CCN)c1
InChIInChI=1S/C12H18ClNO/c1-8(2)9-5-10(7-11(13)6-9)12(15)3-4-14/h5-8,12,15H,3-4,14H2,1-2H3
InChIKeyAHJNVCPBAFIGMG-UHFFFAOYSA-N
XLogP2.85
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-chloro-5-propan-2-ylphenyl)propan-1-ol?
The IUPAC name of 3-amino-1-(3-chloro-5-propan-2-ylphenyl)propan-1-ol (CID 84791946) is 3-amino-1-(3-chloro-5-propan-2-ylphenyl)propan-1-ol.
What is the SMILES notation for 3-amino-1-(3-chloro-5-propan-2-ylphenyl)propan-1-ol?
The canonical SMILES for 3-amino-1-(3-chloro-5-propan-2-ylphenyl)propan-1-ol is CC(C)c1cc(Cl)cc(C(O)CCN)c1.
What is the InChIKey of 3-amino-1-(3-chloro-5-propan-2-ylphenyl)propan-1-ol?
The InChIKey is AHJNVCPBAFIGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-8(2)9-5-10(7-11(13)6-9)12(15)3-4-14/h5-8,12,15H,3-4,14H2,1-2H3.
What are the key properties of 3-amino-1-(3-chloro-5-propan-2-ylphenyl)propan-1-ol?
3-amino-1-(3-chloro-5-propan-2-ylphenyl)propan-1-ol has a molecular weight of 227.73 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-chloro-5-propan-2-ylphenyl)propan-1-ol is sourced from PubChem (CID 84791946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).