N-ethyl-4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-amine

C13H22N2 — CID 166654169

IUPACN-ethyl-4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-amine
SMILESCCNC1C=CC(CN2CCCC2)=CC1
InChIInChI=1S/C13H22N2/c1-2-14-13-7-5-12(6-8-13)11-15-9-3-4-10-15/h5-7,13-14H,2-4,8-11H2,1H3
InChIKeyDPVOAIKQOGSQLQ-UHFFFAOYSA-N
MW206.33 g/mol
LogP1.95
Rot. Bonds4

About N-ethyl-4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-amine

N-ethyl-4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-amine (PubChem CID 166654169) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is N-ethyl-4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound NameN-ethyl-4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-amine
PubChem CID166654169
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC NameN-ethyl-4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-amine
SMILESCCNC1C=CC(CN2CCCC2)=CC1
InChIInChI=1S/C13H22N2/c1-2-14-13-7-5-12(6-8-13)11-15-9-3-4-10-15/h5-7,13-14H,2-4,8-11H2,1H3
InChIKeyDPVOAIKQOGSQLQ-UHFFFAOYSA-N
XLogP1.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of N-ethyl-4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-amine (CID 166654169) is N-ethyl-4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for N-ethyl-4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for N-ethyl-4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-amine is CCNC1C=CC(CN2CCCC2)=CC1.
What is the InChIKey of N-ethyl-4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is DPVOAIKQOGSQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-2-14-13-7-5-12(6-8-13)11-15-9-3-4-10-15/h5-7,13-14H,2-4,8-11H2,1H3.
What are the key properties of N-ethyl-4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-amine?
N-ethyl-4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 206.33 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(pyrrolidin-1-ylmethyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 166654169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).