(2R)-3-(4-chlorophenyl)-2-[[2-(hydroxymethyl)quinazolin-4-yl]amino]propan-1-ol

C18H18ClN3O2 — CID 97197584

IUPAC(2R)-3-(4-chlorophenyl)-2-[[2-(hydroxymethyl)quinazolin-4-yl]amino]propan-1-ol
SMILESOCc1nc(N[C@@H](CO)Cc2ccc(Cl)cc2)c2ccccc2n1
InChIInChI=1S/C18H18ClN3O2/c19-13-7-5-12(6-8-13)9-14(10-23)20-18-15-3-1-2-4-16(15)21-17(11-24)22-18/h1-8,14,23-24H,9-11H2,(H,20,21,22)/t14-/m1/s1
InChIKeySBODCZYIMVNEAH-CQSZACIVSA-N
MW343.81 g/mol
LogP2.79
Rot. Bonds6

About (2R)-3-(4-chlorophenyl)-2-[[2-(hydroxymethyl)quinazolin-4-yl]amino]propan-1-ol

(2R)-3-(4-chlorophenyl)-2-[[2-(hydroxymethyl)quinazolin-4-yl]amino]propan-1-ol (PubChem CID 97197584) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is (2R)-3-(4-chlorophenyl)-2-[[2-(hydroxymethyl)quinazolin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-3-(4-chlorophenyl)-2-[[2-(hydroxymethyl)quinazolin-4-yl]amino]propan-1-ol
PubChem CID97197584
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name(2R)-3-(4-chlorophenyl)-2-[[2-(hydroxymethyl)quinazolin-4-yl]amino]propan-1-ol
SMILESOCc1nc(N[C@@H](CO)Cc2ccc(Cl)cc2)c2ccccc2n1
InChIInChI=1S/C18H18ClN3O2/c19-13-7-5-12(6-8-13)9-14(10-23)20-18-15-3-1-2-4-16(15)21-17(11-24)22-18/h1-8,14,23-24H,9-11H2,(H,20,21,22)/t14-/m1/s1
InChIKeySBODCZYIMVNEAH-CQSZACIVSA-N
XLogP2.79
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chlorophenyl)-2-[[2-(hydroxymethyl)quinazolin-4-yl]amino]propan-1-ol?
The IUPAC name of (2R)-3-(4-chlorophenyl)-2-[[2-(hydroxymethyl)quinazolin-4-yl]amino]propan-1-ol (CID 97197584) is (2R)-3-(4-chlorophenyl)-2-[[2-(hydroxymethyl)quinazolin-4-yl]amino]propan-1-ol.
What is the SMILES notation for (2R)-3-(4-chlorophenyl)-2-[[2-(hydroxymethyl)quinazolin-4-yl]amino]propan-1-ol?
The canonical SMILES for (2R)-3-(4-chlorophenyl)-2-[[2-(hydroxymethyl)quinazolin-4-yl]amino]propan-1-ol is OCc1nc(N[C@@H](CO)Cc2ccc(Cl)cc2)c2ccccc2n1.
What is the InChIKey of (2R)-3-(4-chlorophenyl)-2-[[2-(hydroxymethyl)quinazolin-4-yl]amino]propan-1-ol?
The InChIKey is SBODCZYIMVNEAH-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c19-13-7-5-12(6-8-13)9-14(10-23)20-18-15-3-1-2-4-16(15)21-17(11-24)22-18/h1-8,14,23-24H,9-11H2,(H,20,21,22)/t14-/m1/s1.
What are the key properties of (2R)-3-(4-chlorophenyl)-2-[[2-(hydroxymethyl)quinazolin-4-yl]amino]propan-1-ol?
(2R)-3-(4-chlorophenyl)-2-[[2-(hydroxymethyl)quinazolin-4-yl]amino]propan-1-ol has a molecular weight of 343.81 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-chlorophenyl)-2-[[2-(hydroxymethyl)quinazolin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 97197584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).