3,4-dichloro-N-(naphthalen-2-ylmethyl)aniline

C17H13Cl2N — CID 588108

IUPAC3,4-dichloro-N-(naphthalen-2-ylmethyl)aniline
SMILESClc1ccc(NCc2ccc3ccccc3c2)cc1Cl
InChIInChI=1S/C17H13Cl2N/c18-16-8-7-15(10-17(16)19)20-11-12-5-6-13-3-1-2-4-14(13)9-12/h1-10,20H,11H2
InChIKeyZOSJDWQSVCVDPC-UHFFFAOYSA-N
MW302.20 g/mol
LogP5.76
Rot. Bonds3

About 3,4-dichloro-N-(naphthalen-2-ylmethyl)aniline

3,4-dichloro-N-(naphthalen-2-ylmethyl)aniline (PubChem CID 588108) has the molecular formula C17H13Cl2N and a molecular weight of 302.20 g/mol. Its IUPAC name is 3,4-dichloro-N-(naphthalen-2-ylmethyl)aniline.

Molecular Properties

Compound Name3,4-dichloro-N-(naphthalen-2-ylmethyl)aniline
PubChem CID588108
Molecular FormulaC17H13Cl2N
Molecular Weight302.20 g/mol
Exact Mass301.04
IUPAC Name3,4-dichloro-N-(naphthalen-2-ylmethyl)aniline
SMILESClc1ccc(NCc2ccc3ccccc3c2)cc1Cl
InChIInChI=1S/C17H13Cl2N/c18-16-8-7-15(10-17(16)19)20-11-12-5-6-13-3-1-2-4-14(13)9-12/h1-10,20H,11H2
InChIKeyZOSJDWQSVCVDPC-UHFFFAOYSA-N
XLogP5.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.20
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(naphthalen-2-ylmethyl)aniline?
The IUPAC name of 3,4-dichloro-N-(naphthalen-2-ylmethyl)aniline (CID 588108) is 3,4-dichloro-N-(naphthalen-2-ylmethyl)aniline.
What is the SMILES notation for 3,4-dichloro-N-(naphthalen-2-ylmethyl)aniline?
The canonical SMILES for 3,4-dichloro-N-(naphthalen-2-ylmethyl)aniline is Clc1ccc(NCc2ccc3ccccc3c2)cc1Cl.
What is the InChIKey of 3,4-dichloro-N-(naphthalen-2-ylmethyl)aniline?
The InChIKey is ZOSJDWQSVCVDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N/c18-16-8-7-15(10-17(16)19)20-11-12-5-6-13-3-1-2-4-14(13)9-12/h1-10,20H,11H2.
What are the key properties of 3,4-dichloro-N-(naphthalen-2-ylmethyl)aniline?
3,4-dichloro-N-(naphthalen-2-ylmethyl)aniline has a molecular weight of 302.20 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(naphthalen-2-ylmethyl)aniline is sourced from PubChem (CID 588108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).