2-amino-2-(4-chlorophenyl)-2-[4-(oxan-3-yloxy)phenyl]acetaldehyde;hydrochloride

C19H21Cl2NO3 — CID 87574917

IUPAC2-amino-2-(4-chlorophenyl)-2-[4-(oxan-3-yloxy)phenyl]acetaldehyde;hydrochloride
SMILESCl.NC(C=O)(c1ccc(Cl)cc1)c1ccc(OC2CCCOC2)cc1
InChIInChI=1S/C19H20ClNO3.ClH/c20-16-7-3-14(4-8-16)19(21,13-22)15-5-9-17(10-6-15)24-18-2-1-11-23-12-18;/h3-10,13,18H,1-2,11-12,21H2;1H
InChIKeyOKAHBNIZSCPTQU-UHFFFAOYSA-N
MW382.29 g/mol
LogP3.72
Rot. Bonds5

About 2-amino-2-(4-chlorophenyl)-2-[4-(oxan-3-yloxy)phenyl]acetaldehyde;hydrochloride

2-amino-2-(4-chlorophenyl)-2-[4-(oxan-3-yloxy)phenyl]acetaldehyde;hydrochloride (PubChem CID 87574917) has the molecular formula C19H21Cl2NO3 and a molecular weight of 382.29 g/mol. Its IUPAC name is 2-amino-2-(4-chlorophenyl)-2-[4-(oxan-3-yloxy)phenyl]acetaldehyde;hydrochloride.

Molecular Properties

Compound Name2-amino-2-(4-chlorophenyl)-2-[4-(oxan-3-yloxy)phenyl]acetaldehyde;hydrochloride
PubChem CID87574917
Molecular FormulaC19H21Cl2NO3
Molecular Weight382.29 g/mol
Exact Mass381.09
IUPAC Name2-amino-2-(4-chlorophenyl)-2-[4-(oxan-3-yloxy)phenyl]acetaldehyde;hydrochloride
SMILESCl.NC(C=O)(c1ccc(Cl)cc1)c1ccc(OC2CCCOC2)cc1
InChIInChI=1S/C19H20ClNO3.ClH/c20-16-7-3-14(4-8-16)19(21,13-22)15-5-9-17(10-6-15)24-18-2-1-11-23-12-18;/h3-10,13,18H,1-2,11-12,21H2;1H
InChIKeyOKAHBNIZSCPTQU-UHFFFAOYSA-N
XLogP3.72
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-chlorophenyl)-2-[4-(oxan-3-yloxy)phenyl]acetaldehyde;hydrochloride?
The IUPAC name of 2-amino-2-(4-chlorophenyl)-2-[4-(oxan-3-yloxy)phenyl]acetaldehyde;hydrochloride (CID 87574917) is 2-amino-2-(4-chlorophenyl)-2-[4-(oxan-3-yloxy)phenyl]acetaldehyde;hydrochloride.
What is the SMILES notation for 2-amino-2-(4-chlorophenyl)-2-[4-(oxan-3-yloxy)phenyl]acetaldehyde;hydrochloride?
The canonical SMILES for 2-amino-2-(4-chlorophenyl)-2-[4-(oxan-3-yloxy)phenyl]acetaldehyde;hydrochloride is Cl.NC(C=O)(c1ccc(Cl)cc1)c1ccc(OC2CCCOC2)cc1.
What is the InChIKey of 2-amino-2-(4-chlorophenyl)-2-[4-(oxan-3-yloxy)phenyl]acetaldehyde;hydrochloride?
The InChIKey is OKAHBNIZSCPTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3.ClH/c20-16-7-3-14(4-8-16)19(21,13-22)15-5-9-17(10-6-15)24-18-2-1-11-23-12-18;/h3-10,13,18H,1-2,11-12,21H2;1H.
What are the key properties of 2-amino-2-(4-chlorophenyl)-2-[4-(oxan-3-yloxy)phenyl]acetaldehyde;hydrochloride?
2-amino-2-(4-chlorophenyl)-2-[4-(oxan-3-yloxy)phenyl]acetaldehyde;hydrochloride has a molecular weight of 382.29 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-chlorophenyl)-2-[4-(oxan-3-yloxy)phenyl]acetaldehyde;hydrochloride is sourced from PubChem (CID 87574917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).