1-(1-ethoxycycloheptyl)-N-ethylhex-4-yn-1-amine

C17H31NO — CID 116770947

IUPAC1-(1-ethoxycycloheptyl)-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)C1(OCC)CCCCCC1
InChIInChI=1S/C17H31NO/c1-4-7-10-13-16(18-5-2)17(19-6-3)14-11-8-9-12-15-17/h16,18H,5-6,8-15H2,1-3H3
InChIKeyDZDKGIWQZQUTEJ-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.90
Rot. Bonds7

About 1-(1-ethoxycycloheptyl)-N-ethylhex-4-yn-1-amine

1-(1-ethoxycycloheptyl)-N-ethylhex-4-yn-1-amine (PubChem CID 116770947) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 1-(1-ethoxycycloheptyl)-N-ethylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-(1-ethoxycycloheptyl)-N-ethylhex-4-yn-1-amine
PubChem CID116770947
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name1-(1-ethoxycycloheptyl)-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)C1(OCC)CCCCCC1
InChIInChI=1S/C17H31NO/c1-4-7-10-13-16(18-5-2)17(19-6-3)14-11-8-9-12-15-17/h16,18H,5-6,8-15H2,1-3H3
InChIKeyDZDKGIWQZQUTEJ-UHFFFAOYSA-N
XLogP3.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-ethoxycycloheptyl)-N-ethylhex-4-yn-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

N-[[1-(2,2,2-trifluoroethoxy)cycloheptyl]methyl]propan-2-amine
CID 55036583
N-[[1-(1,1,1-trifluoropropan-2-yloxy)cycloheptyl]methyl]propan-2-amine
CID 66276385
N-[[1-(2,2-difluoroethoxy)cycloheptyl]methyl]propan-2-amine
CID 82007343
2-methyl-N-[[1-(4,4,4-trifluorobutoxy)cycloheptyl]methyl]propan-2-amine
CID 82783641
N-[[1-(4,4,4-trifluorobutoxy)cycloheptyl]methyl]propan-2-amine
CID 82792612
N-[[1-(3,3,3-trifluoropropoxy)cycloheptyl]methyl]propan-2-amine
CID 82956771
5,5,5-trifluoro-1-(1-methoxycycloheptyl)-N-propylpentan-1-amine
CID 116770483
1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-methylbutan-1-amine
CID 116770835
1-(1-ethoxycycloheptyl)-5,5,5-trifluoro-N-methylpentan-1-amine
CID 116770856
1-(1-ethoxycycloheptyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 116770986
1-(1-ethoxycycloheptyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 116771001
1-(1-ethoxycycloheptyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 116771084

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxycycloheptyl)-N-ethylhex-4-yn-1-amine?
The IUPAC name of 1-(1-ethoxycycloheptyl)-N-ethylhex-4-yn-1-amine (CID 116770947) is 1-(1-ethoxycycloheptyl)-N-ethylhex-4-yn-1-amine.
What is the SMILES notation for 1-(1-ethoxycycloheptyl)-N-ethylhex-4-yn-1-amine?
The canonical SMILES for 1-(1-ethoxycycloheptyl)-N-ethylhex-4-yn-1-amine is CC#CCCC(NCC)C1(OCC)CCCCCC1.
What is the InChIKey of 1-(1-ethoxycycloheptyl)-N-ethylhex-4-yn-1-amine?
The InChIKey is DZDKGIWQZQUTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-4-7-10-13-16(18-5-2)17(19-6-3)14-11-8-9-12-15-17/h16,18H,5-6,8-15H2,1-3H3.
What are the key properties of 1-(1-ethoxycycloheptyl)-N-ethylhex-4-yn-1-amine?
1-(1-ethoxycycloheptyl)-N-ethylhex-4-yn-1-amine has a molecular weight of 265.44 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxycycloheptyl)-N-ethylhex-4-yn-1-amine is sourced from PubChem (CID 116770947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).