3-pent-3-ynylcycloheptan-1-amine

C12H21N — CID 104811921

IUPAC3-pent-3-ynylcycloheptan-1-amine
SMILESCC#CCCC1CCCCC(N)C1
InChIInChI=1S/C12H21N/c1-2-3-4-7-11-8-5-6-9-12(13)10-11/h11-12H,4-10,13H2,1H3
InChIKeyIGNKBMLMDMMSRW-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.70
Rot. Bonds2

About 3-pent-3-ynylcycloheptan-1-amine

3-pent-3-ynylcycloheptan-1-amine (PubChem CID 104811921) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 3-pent-3-ynylcycloheptan-1-amine.

Molecular Properties

Compound Name3-pent-3-ynylcycloheptan-1-amine
PubChem CID104811921
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name3-pent-3-ynylcycloheptan-1-amine
SMILESCC#CCCC1CCCCC(N)C1
InChIInChI=1S/C12H21N/c1-2-3-4-7-11-8-5-6-9-12(13)10-11/h11-12H,4-10,13H2,1H3
InChIKeyIGNKBMLMDMMSRW-UHFFFAOYSA-N
XLogP2.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-pent-3-ynylcycloheptan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-aminocyclohexyl)propanenitrile
CID 138595443
4,4-dimethyl-3-pent-3-ynylcyclohexan-1-amine
CID 165491863
3-ethylcyclooctan-1-amine
CID 126707955
(2-pent-3-ynylcyclopentyl)methanamine
CID 104813751
1-cyclopentyloct-6-yn-3-ol
CID 115833783
2-pent-3-ynylcyclohexan-1-ol
CID 104810024
3-(4-methylpentyl)cyclohexan-1-amine
CID 83169215
ethane;3-ethylcyclohexan-1-amine
CID 164855900
3-(3-ethoxypropyl)cyclohexan-1-amine
CID 65178011
1-but-2-ynyl-3-chlorocycloheptane
CID 64506839
3-(3-methoxy-3-methylbutyl)cyclohexan-1-amine
CID 103037519
1-cycloheptylhept-5-yn-2-ol
CID 115833770

Frequently Asked Questions

What is the IUPAC name of 3-pent-3-ynylcycloheptan-1-amine?
The IUPAC name of 3-pent-3-ynylcycloheptan-1-amine (CID 104811921) is 3-pent-3-ynylcycloheptan-1-amine.
What is the SMILES notation for 3-pent-3-ynylcycloheptan-1-amine?
The canonical SMILES for 3-pent-3-ynylcycloheptan-1-amine is CC#CCCC1CCCCC(N)C1.
What is the InChIKey of 3-pent-3-ynylcycloheptan-1-amine?
The InChIKey is IGNKBMLMDMMSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-2-3-4-7-11-8-5-6-9-12(13)10-11/h11-12H,4-10,13H2,1H3.
What are the key properties of 3-pent-3-ynylcycloheptan-1-amine?
3-pent-3-ynylcycloheptan-1-amine has a molecular weight of 179.31 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pent-3-ynylcycloheptan-1-amine is sourced from PubChem (CID 104811921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).