N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine

C17H27NO — CID 2200002

IUPACN-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine
SMILESCc1ccc(C)c(OCCCNC2CCCC2)c1C
InChIInChI=1S/C17H27NO/c1-13-9-10-14(2)17(15(13)3)19-12-6-11-18-16-7-4-5-8-16/h9-10,16,18H,4-8,11-12H2,1-3H3
InChIKeyYURSQZAGCDUNMN-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.91
Rot. Bonds6

About N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine

N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine (PubChem CID 2200002) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine.

Molecular Properties

Compound NameN-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine
PubChem CID2200002
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine
SMILESCc1ccc(C)c(OCCCNC2CCCC2)c1C
InChIInChI=1S/C17H27NO/c1-13-9-10-14(2)17(15(13)3)19-12-6-11-18-16-7-4-5-8-16/h9-10,16,18H,4-8,11-12H2,1-3H3
InChIKeyYURSQZAGCDUNMN-UHFFFAOYSA-N
XLogP3.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine?
The IUPAC name of N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine (CID 2200002) is N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine.
What is the SMILES notation for N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine?
The canonical SMILES for N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine is Cc1ccc(C)c(OCCCNC2CCCC2)c1C.
What is the InChIKey of N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine?
The InChIKey is YURSQZAGCDUNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-13-9-10-14(2)17(15(13)3)19-12-6-11-18-16-7-4-5-8-16/h9-10,16,18H,4-8,11-12H2,1-3H3.
What are the key properties of N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine?
N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine has a molecular weight of 261.41 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3,6-trimethylphenoxy)propyl]cyclopentanamine is sourced from PubChem (CID 2200002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).