4-ethyl-N-(2-pyrrolidin-1-ylphenyl)cycloheptan-1-amine

C19H30N2 — CID 65084436

IUPAC4-ethyl-N-(2-pyrrolidin-1-ylphenyl)cycloheptan-1-amine
SMILESCCC1CCCC(Nc2ccccc2N2CCCC2)CC1
InChIInChI=1S/C19H30N2/c1-2-16-8-7-9-17(13-12-16)20-18-10-3-4-11-19(18)21-14-5-6-15-21/h3-4,10-11,16-17,20H,2,5-9,12-15H2,1H3
InChIKeyXWOXRDXQAOVRQO-UHFFFAOYSA-N
MW286.46 g/mol
LogP5.06
Rot. Bonds4

About 4-ethyl-N-(2-pyrrolidin-1-ylphenyl)cycloheptan-1-amine

4-ethyl-N-(2-pyrrolidin-1-ylphenyl)cycloheptan-1-amine (PubChem CID 65084436) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 4-ethyl-N-(2-pyrrolidin-1-ylphenyl)cycloheptan-1-amine.

Molecular Properties

Compound Name4-ethyl-N-(2-pyrrolidin-1-ylphenyl)cycloheptan-1-amine
PubChem CID65084436
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name4-ethyl-N-(2-pyrrolidin-1-ylphenyl)cycloheptan-1-amine
SMILESCCC1CCCC(Nc2ccccc2N2CCCC2)CC1
InChIInChI=1S/C19H30N2/c1-2-16-8-7-9-17(13-12-16)20-18-10-3-4-11-19(18)21-14-5-6-15-21/h3-4,10-11,16-17,20H,2,5-9,12-15H2,1H3
InChIKeyXWOXRDXQAOVRQO-UHFFFAOYSA-N
XLogP5.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(2-pyrrolidin-1-ylphenyl)cycloheptan-1-amine?
The IUPAC name of 4-ethyl-N-(2-pyrrolidin-1-ylphenyl)cycloheptan-1-amine (CID 65084436) is 4-ethyl-N-(2-pyrrolidin-1-ylphenyl)cycloheptan-1-amine.
What is the SMILES notation for 4-ethyl-N-(2-pyrrolidin-1-ylphenyl)cycloheptan-1-amine?
The canonical SMILES for 4-ethyl-N-(2-pyrrolidin-1-ylphenyl)cycloheptan-1-amine is CCC1CCCC(Nc2ccccc2N2CCCC2)CC1.
What is the InChIKey of 4-ethyl-N-(2-pyrrolidin-1-ylphenyl)cycloheptan-1-amine?
The InChIKey is XWOXRDXQAOVRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2/c1-2-16-8-7-9-17(13-12-16)20-18-10-3-4-11-19(18)21-14-5-6-15-21/h3-4,10-11,16-17,20H,2,5-9,12-15H2,1H3.
What are the key properties of 4-ethyl-N-(2-pyrrolidin-1-ylphenyl)cycloheptan-1-amine?
4-ethyl-N-(2-pyrrolidin-1-ylphenyl)cycloheptan-1-amine has a molecular weight of 286.46 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(2-pyrrolidin-1-ylphenyl)cycloheptan-1-amine is sourced from PubChem (CID 65084436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).