2-chloro-N-[(4-cyclopentyloxyphenyl)methyl]aniline

C18H20ClNO — CID 39425837

IUPAC2-chloro-N-[(4-cyclopentyloxyphenyl)methyl]aniline
SMILESClc1ccccc1NCc1ccc(OC2CCCC2)cc1
InChIInChI=1S/C18H20ClNO/c19-17-7-3-4-8-18(17)20-13-14-9-11-16(12-10-14)21-15-5-1-2-6-15/h3-4,7-12,15,20H,1-2,5-6,13H2
InChIKeyOZGHMLSYTNUTPN-UHFFFAOYSA-N
MW301.82 g/mol
LogP5.27
Rot. Bonds5

About 2-chloro-N-[(4-cyclopentyloxyphenyl)methyl]aniline

2-chloro-N-[(4-cyclopentyloxyphenyl)methyl]aniline (PubChem CID 39425837) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is 2-chloro-N-[(4-cyclopentyloxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-N-[(4-cyclopentyloxyphenyl)methyl]aniline
PubChem CID39425837
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name2-chloro-N-[(4-cyclopentyloxyphenyl)methyl]aniline
SMILESClc1ccccc1NCc1ccc(OC2CCCC2)cc1
InChIInChI=1S/C18H20ClNO/c19-17-7-3-4-8-18(17)20-13-14-9-11-16(12-10-14)21-15-5-1-2-6-15/h3-4,7-12,15,20H,1-2,5-6,13H2
InChIKeyOZGHMLSYTNUTPN-UHFFFAOYSA-N
XLogP5.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.82
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-cyclopentyloxyphenyl)methyl]aniline?
The IUPAC name of 2-chloro-N-[(4-cyclopentyloxyphenyl)methyl]aniline (CID 39425837) is 2-chloro-N-[(4-cyclopentyloxyphenyl)methyl]aniline.
What is the SMILES notation for 2-chloro-N-[(4-cyclopentyloxyphenyl)methyl]aniline?
The canonical SMILES for 2-chloro-N-[(4-cyclopentyloxyphenyl)methyl]aniline is Clc1ccccc1NCc1ccc(OC2CCCC2)cc1.
What is the InChIKey of 2-chloro-N-[(4-cyclopentyloxyphenyl)methyl]aniline?
The InChIKey is OZGHMLSYTNUTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c19-17-7-3-4-8-18(17)20-13-14-9-11-16(12-10-14)21-15-5-1-2-6-15/h3-4,7-12,15,20H,1-2,5-6,13H2.
What are the key properties of 2-chloro-N-[(4-cyclopentyloxyphenyl)methyl]aniline?
2-chloro-N-[(4-cyclopentyloxyphenyl)methyl]aniline has a molecular weight of 301.82 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-cyclopentyloxyphenyl)methyl]aniline is sourced from PubChem (CID 39425837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).