2-(4,4-dimethylpentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine

C16H28N2 — CID 114209708

IUPAC2-(4,4-dimethylpentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCC(C)(C)CCCn1cc2c(c1)C(N)CCCC2
InChIInChI=1S/C16H28N2/c1-16(2,3)9-6-10-18-11-13-7-4-5-8-15(17)14(13)12-18/h11-12,15H,4-10,17H2,1-3H3
InChIKeyZMRDSJWILVDOCI-UHFFFAOYSA-N
MW248.41 g/mol
LogP4.04
Rot. Bonds3

About 2-(4,4-dimethylpentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine

2-(4,4-dimethylpentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (PubChem CID 114209708) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 2-(4,4-dimethylpentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.

Molecular Properties

Compound Name2-(4,4-dimethylpentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
PubChem CID114209708
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name2-(4,4-dimethylpentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
SMILESCC(C)(C)CCCn1cc2c(c1)C(N)CCCC2
InChIInChI=1S/C16H28N2/c1-16(2,3)9-6-10-18-11-13-7-4-5-8-15(17)14(13)12-18/h11-12,15H,4-10,17H2,1-3H3
InChIKeyZMRDSJWILVDOCI-UHFFFAOYSA-N
XLogP4.04
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylpentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The IUPAC name of 2-(4,4-dimethylpentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine (CID 114209708) is 2-(4,4-dimethylpentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine.
What is the SMILES notation for 2-(4,4-dimethylpentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The canonical SMILES for 2-(4,4-dimethylpentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is CC(C)(C)CCCn1cc2c(c1)C(N)CCCC2.
What is the InChIKey of 2-(4,4-dimethylpentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
The InChIKey is ZMRDSJWILVDOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-16(2,3)9-6-10-18-11-13-7-4-5-8-15(17)14(13)12-18/h11-12,15H,4-10,17H2,1-3H3.
What are the key properties of 2-(4,4-dimethylpentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine?
2-(4,4-dimethylpentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine has a molecular weight of 248.41 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylpentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine is sourced from PubChem (CID 114209708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).