1-chloro-3-(4-naphthalen-1-ylanilino)propan-2-ol

C19H18ClNO — CID 168636588

IUPAC1-chloro-3-(4-naphthalen-1-ylanilino)propan-2-ol
SMILESOC(CCl)CNc1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C19H18ClNO/c20-12-17(22)13-21-16-10-8-15(9-11-16)19-7-3-5-14-4-1-2-6-18(14)19/h1-11,17,21-22H,12-13H2
InChIKeyWJXBTLWMNDVVSW-UHFFFAOYSA-N
MW311.81 g/mol
LogP4.52
Rot. Bonds5

About 1-chloro-3-(4-naphthalen-1-ylanilino)propan-2-ol

1-chloro-3-(4-naphthalen-1-ylanilino)propan-2-ol (PubChem CID 168636588) has the molecular formula C19H18ClNO and a molecular weight of 311.81 g/mol. Its IUPAC name is 1-chloro-3-(4-naphthalen-1-ylanilino)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(4-naphthalen-1-ylanilino)propan-2-ol
PubChem CID168636588
Molecular FormulaC19H18ClNO
Molecular Weight311.81 g/mol
Exact Mass311.11
IUPAC Name1-chloro-3-(4-naphthalen-1-ylanilino)propan-2-ol
SMILESOC(CCl)CNc1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C19H18ClNO/c20-12-17(22)13-21-16-10-8-15(9-11-16)19-7-3-5-14-4-1-2-6-18(14)19/h1-11,17,21-22H,12-13H2
InChIKeyWJXBTLWMNDVVSW-UHFFFAOYSA-N
XLogP4.52
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-naphthalen-1-ylanilino)propan-2-ol?
The IUPAC name of 1-chloro-3-(4-naphthalen-1-ylanilino)propan-2-ol (CID 168636588) is 1-chloro-3-(4-naphthalen-1-ylanilino)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(4-naphthalen-1-ylanilino)propan-2-ol?
The canonical SMILES for 1-chloro-3-(4-naphthalen-1-ylanilino)propan-2-ol is OC(CCl)CNc1ccc(-c2cccc3ccccc23)cc1.
What is the InChIKey of 1-chloro-3-(4-naphthalen-1-ylanilino)propan-2-ol?
The InChIKey is WJXBTLWMNDVVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO/c20-12-17(22)13-21-16-10-8-15(9-11-16)19-7-3-5-14-4-1-2-6-18(14)19/h1-11,17,21-22H,12-13H2.
What are the key properties of 1-chloro-3-(4-naphthalen-1-ylanilino)propan-2-ol?
1-chloro-3-(4-naphthalen-1-ylanilino)propan-2-ol has a molecular weight of 311.81 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-naphthalen-1-ylanilino)propan-2-ol is sourced from PubChem (CID 168636588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).