4-chloro-2-[(naphthalen-1-ylmethylamino)methyl]phenol;hydrochloride

C18H17Cl2NO — CID 25163922

IUPAC4-chloro-2-[(naphthalen-1-ylmethylamino)methyl]phenol;hydrochloride
SMILESCl.Oc1ccc(Cl)cc1CNCc1cccc2ccccc12
InChIInChI=1S/C18H16ClNO.ClH/c19-16-8-9-18(21)15(10-16)12-20-11-14-6-3-5-13-4-1-2-7-17(13)14;/h1-10,20-21H,11-12H2;1H
InChIKeyDRGVVIWMRDWGAH-UHFFFAOYSA-N
MW334.25 g/mol
LogP4.91
Rot. Bonds4

About 4-chloro-2-[(naphthalen-1-ylmethylamino)methyl]phenol;hydrochloride

4-chloro-2-[(naphthalen-1-ylmethylamino)methyl]phenol;hydrochloride (PubChem CID 25163922) has the molecular formula C18H17Cl2NO and a molecular weight of 334.25 g/mol. Its IUPAC name is 4-chloro-2-[(naphthalen-1-ylmethylamino)methyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-chloro-2-[(naphthalen-1-ylmethylamino)methyl]phenol;hydrochloride
PubChem CID25163922
Molecular FormulaC18H17Cl2NO
Molecular Weight334.25 g/mol
Exact Mass333.07
IUPAC Name4-chloro-2-[(naphthalen-1-ylmethylamino)methyl]phenol;hydrochloride
SMILESCl.Oc1ccc(Cl)cc1CNCc1cccc2ccccc12
InChIInChI=1S/C18H16ClNO.ClH/c19-16-8-9-18(21)15(10-16)12-20-11-14-6-3-5-13-4-1-2-7-17(13)14;/h1-10,20-21H,11-12H2;1H
InChIKeyDRGVVIWMRDWGAH-UHFFFAOYSA-N
XLogP4.91
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(naphthalen-1-ylmethylamino)methyl]phenol;hydrochloride?
The IUPAC name of 4-chloro-2-[(naphthalen-1-ylmethylamino)methyl]phenol;hydrochloride (CID 25163922) is 4-chloro-2-[(naphthalen-1-ylmethylamino)methyl]phenol;hydrochloride.
What is the SMILES notation for 4-chloro-2-[(naphthalen-1-ylmethylamino)methyl]phenol;hydrochloride?
The canonical SMILES for 4-chloro-2-[(naphthalen-1-ylmethylamino)methyl]phenol;hydrochloride is Cl.Oc1ccc(Cl)cc1CNCc1cccc2ccccc12.
What is the InChIKey of 4-chloro-2-[(naphthalen-1-ylmethylamino)methyl]phenol;hydrochloride?
The InChIKey is DRGVVIWMRDWGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO.ClH/c19-16-8-9-18(21)15(10-16)12-20-11-14-6-3-5-13-4-1-2-7-17(13)14;/h1-10,20-21H,11-12H2;1H.
What are the key properties of 4-chloro-2-[(naphthalen-1-ylmethylamino)methyl]phenol;hydrochloride?
4-chloro-2-[(naphthalen-1-ylmethylamino)methyl]phenol;hydrochloride has a molecular weight of 334.25 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(naphthalen-1-ylmethylamino)methyl]phenol;hydrochloride is sourced from PubChem (CID 25163922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).