4-[(4-tert-butylazepan-1-yl)methyl]cyclopent-2-en-1-amine

C16H30N2 — CID 79207094

IUPAC4-[(4-tert-butylazepan-1-yl)methyl]cyclopent-2-en-1-amine
SMILESCC(C)(C)C1CCCN(CC2C=CC(N)C2)CC1
InChIInChI=1S/C16H30N2/c1-16(2,3)14-5-4-9-18(10-8-14)12-13-6-7-15(17)11-13/h6-7,13-15H,4-5,8-12,17H2,1-3H3
InChIKeyAUSIQIFXHQAEIE-UHFFFAOYSA-N
MW250.43 g/mol
LogP3.04
Rot. Bonds2

About 4-[(4-tert-butylazepan-1-yl)methyl]cyclopent-2-en-1-amine

4-[(4-tert-butylazepan-1-yl)methyl]cyclopent-2-en-1-amine (PubChem CID 79207094) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 4-[(4-tert-butylazepan-1-yl)methyl]cyclopent-2-en-1-amine.

Molecular Properties

Compound Name4-[(4-tert-butylazepan-1-yl)methyl]cyclopent-2-en-1-amine
PubChem CID79207094
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Name4-[(4-tert-butylazepan-1-yl)methyl]cyclopent-2-en-1-amine
SMILESCC(C)(C)C1CCCN(CC2C=CC(N)C2)CC1
InChIInChI=1S/C16H30N2/c1-16(2,3)14-5-4-9-18(10-8-14)12-13-6-7-15(17)11-13/h6-7,13-15H,4-5,8-12,17H2,1-3H3
InChIKeyAUSIQIFXHQAEIE-UHFFFAOYSA-N
XLogP3.04
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylazepan-1-yl)methyl]cyclopent-2-en-1-amine?
The IUPAC name of 4-[(4-tert-butylazepan-1-yl)methyl]cyclopent-2-en-1-amine (CID 79207094) is 4-[(4-tert-butylazepan-1-yl)methyl]cyclopent-2-en-1-amine.
What is the SMILES notation for 4-[(4-tert-butylazepan-1-yl)methyl]cyclopent-2-en-1-amine?
The canonical SMILES for 4-[(4-tert-butylazepan-1-yl)methyl]cyclopent-2-en-1-amine is CC(C)(C)C1CCCN(CC2C=CC(N)C2)CC1.
What is the InChIKey of 4-[(4-tert-butylazepan-1-yl)methyl]cyclopent-2-en-1-amine?
The InChIKey is AUSIQIFXHQAEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2/c1-16(2,3)14-5-4-9-18(10-8-14)12-13-6-7-15(17)11-13/h6-7,13-15H,4-5,8-12,17H2,1-3H3.
What are the key properties of 4-[(4-tert-butylazepan-1-yl)methyl]cyclopent-2-en-1-amine?
4-[(4-tert-butylazepan-1-yl)methyl]cyclopent-2-en-1-amine has a molecular weight of 250.43 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylazepan-1-yl)methyl]cyclopent-2-en-1-amine is sourced from PubChem (CID 79207094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).