3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline

C15H22ClNO — CID 65025087

IUPAC3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline
SMILESCCOc1ccc(NCC2CCCC2)cc1CCl
InChIInChI=1S/C15H22ClNO/c1-2-18-15-8-7-14(9-13(15)10-16)17-11-12-5-3-4-6-12/h7-9,12,17H,2-6,10-11H2,1H3
InChIKeyCAQHGKJXZMHMJI-UHFFFAOYSA-N
MW267.80 g/mol
LogP4.43
Rot. Bonds6

About 3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline

3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline (PubChem CID 65025087) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline.

Molecular Properties

Compound Name3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline
PubChem CID65025087
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline
SMILESCCOc1ccc(NCC2CCCC2)cc1CCl
InChIInChI=1S/C15H22ClNO/c1-2-18-15-8-7-14(9-13(15)10-16)17-11-12-5-3-4-6-12/h7-9,12,17H,2-6,10-11H2,1H3
InChIKeyCAQHGKJXZMHMJI-UHFFFAOYSA-N
XLogP4.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline?
The IUPAC name of 3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline (CID 65025087) is 3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline.
What is the SMILES notation for 3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline?
The canonical SMILES for 3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline is CCOc1ccc(NCC2CCCC2)cc1CCl.
What is the InChIKey of 3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline?
The InChIKey is CAQHGKJXZMHMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-2-18-15-8-7-14(9-13(15)10-16)17-11-12-5-3-4-6-12/h7-9,12,17H,2-6,10-11H2,1H3.
What are the key properties of 3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline?
3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline has a molecular weight of 267.80 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline is sourced from PubChem (CID 65025087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).