N-[3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropyl]cyclopentanamine

C15H25NO — CID 121353947

IUPACN-[3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropyl]cyclopentanamine
SMILESCC1=CC=C(OCCCNC2CCCC2)CC1
InChIInChI=1S/C15H25NO/c1-13-7-9-15(10-8-13)17-12-4-11-16-14-5-2-3-6-14/h7,9,14,16H,2-6,8,10-12H2,1H3
InChIKeyJDEWSGVXJUWTAA-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.55
Rot. Bonds6

About N-[3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropyl]cyclopentanamine

N-[3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropyl]cyclopentanamine (PubChem CID 121353947) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is N-[3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropyl]cyclopentanamine.

Molecular Properties

Compound NameN-[3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropyl]cyclopentanamine
PubChem CID121353947
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC NameN-[3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropyl]cyclopentanamine
SMILESCC1=CC=C(OCCCNC2CCCC2)CC1
InChIInChI=1S/C15H25NO/c1-13-7-9-15(10-8-13)17-12-4-11-16-14-5-2-3-6-14/h7,9,14,16H,2-6,8,10-12H2,1H3
InChIKeyJDEWSGVXJUWTAA-UHFFFAOYSA-N
XLogP3.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.55
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-(4-methylcyclohexa-1,3-dien-1-yl)oxypropyl]cyclopentanamine?
The IUPAC name of N-[3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropyl]cyclopentanamine (CID 121353947) is N-[3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropyl]cyclopentanamine.
What is the SMILES notation for N-[3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropyl]cyclopentanamine?
The canonical SMILES for N-[3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropyl]cyclopentanamine is CC1=CC=C(OCCCNC2CCCC2)CC1.
What is the InChIKey of N-[3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropyl]cyclopentanamine?
The InChIKey is JDEWSGVXJUWTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-13-7-9-15(10-8-13)17-12-4-11-16-14-5-2-3-6-14/h7,9,14,16H,2-6,8,10-12H2,1H3.
What are the key properties of N-[3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropyl]cyclopentanamine?
N-[3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropyl]cyclopentanamine has a molecular weight of 235.37 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylcyclohexa-1,3-dien-1-yl)oxypropyl]cyclopentanamine is sourced from PubChem (CID 121353947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).