4-tert-butyl-N-pent-3-ynylcycloheptan-1-amine

C16H29N — CID 116643207

IUPAC4-tert-butyl-N-pent-3-ynylcycloheptan-1-amine
SMILESCC#CCCNC1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C16H29N/c1-5-6-7-13-17-15-10-8-9-14(11-12-15)16(2,3)4/h14-15,17H,7-13H2,1-4H3
InChIKeyXLFBQTYCBPMBJM-UHFFFAOYSA-N
MW235.41 g/mol
LogP3.98
Rot. Bonds3

About 4-tert-butyl-N-pent-3-ynylcycloheptan-1-amine

4-tert-butyl-N-pent-3-ynylcycloheptan-1-amine (PubChem CID 116643207) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is 4-tert-butyl-N-pent-3-ynylcycloheptan-1-amine.

Molecular Properties

Compound Name4-tert-butyl-N-pent-3-ynylcycloheptan-1-amine
PubChem CID116643207
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC Name4-tert-butyl-N-pent-3-ynylcycloheptan-1-amine
SMILESCC#CCCNC1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C16H29N/c1-5-6-7-13-17-15-10-8-9-14(11-12-15)16(2,3)4/h14-15,17H,7-13H2,1-4H3
InChIKeyXLFBQTYCBPMBJM-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-pent-3-ynylcycloheptan-1-amine?
The IUPAC name of 4-tert-butyl-N-pent-3-ynylcycloheptan-1-amine (CID 116643207) is 4-tert-butyl-N-pent-3-ynylcycloheptan-1-amine.
What is the SMILES notation for 4-tert-butyl-N-pent-3-ynylcycloheptan-1-amine?
The canonical SMILES for 4-tert-butyl-N-pent-3-ynylcycloheptan-1-amine is CC#CCCNC1CCCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-N-pent-3-ynylcycloheptan-1-amine?
The InChIKey is XLFBQTYCBPMBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N/c1-5-6-7-13-17-15-10-8-9-14(11-12-15)16(2,3)4/h14-15,17H,7-13H2,1-4H3.
What are the key properties of 4-tert-butyl-N-pent-3-ynylcycloheptan-1-amine?
4-tert-butyl-N-pent-3-ynylcycloheptan-1-amine has a molecular weight of 235.41 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-pent-3-ynylcycloheptan-1-amine is sourced from PubChem (CID 116643207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).