1-(aminomethyl)-N-ethyl-N-[2-(3-methylbutoxy)ethyl]cycloheptan-1-amine

C17H36N2O — CID 62007525

IUPAC1-(aminomethyl)-N-ethyl-N-[2-(3-methylbutoxy)ethyl]cycloheptan-1-amine
SMILESCCN(CCOCCC(C)C)C1(CN)CCCCCC1
InChIInChI=1S/C17H36N2O/c1-4-19(12-14-20-13-9-16(2)3)17(15-18)10-7-5-6-8-11-17/h16H,4-15,18H2,1-3H3
InChIKeyOTNVKTOWTJPHBV-UHFFFAOYSA-N
MW284.49 g/mol
LogP3.42
Rot. Bonds9

About 1-(aminomethyl)-N-ethyl-N-[2-(3-methylbutoxy)ethyl]cycloheptan-1-amine

1-(aminomethyl)-N-ethyl-N-[2-(3-methylbutoxy)ethyl]cycloheptan-1-amine (PubChem CID 62007525) has the molecular formula C17H36N2O and a molecular weight of 284.49 g/mol. Its IUPAC name is 1-(aminomethyl)-N-ethyl-N-[2-(3-methylbutoxy)ethyl]cycloheptan-1-amine.

Molecular Properties

Compound Name1-(aminomethyl)-N-ethyl-N-[2-(3-methylbutoxy)ethyl]cycloheptan-1-amine
PubChem CID62007525
Molecular FormulaC17H36N2O
Molecular Weight284.49 g/mol
Exact Mass284.28
IUPAC Name1-(aminomethyl)-N-ethyl-N-[2-(3-methylbutoxy)ethyl]cycloheptan-1-amine
SMILESCCN(CCOCCC(C)C)C1(CN)CCCCCC1
InChIInChI=1S/C17H36N2O/c1-4-19(12-14-20-13-9-16(2)3)17(15-18)10-7-5-6-8-11-17/h16H,4-15,18H2,1-3H3
InChIKeyOTNVKTOWTJPHBV-UHFFFAOYSA-N
XLogP3.42
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-ethyl-N-[2-(3-methylbutoxy)ethyl]cycloheptan-1-amine?
The IUPAC name of 1-(aminomethyl)-N-ethyl-N-[2-(3-methylbutoxy)ethyl]cycloheptan-1-amine (CID 62007525) is 1-(aminomethyl)-N-ethyl-N-[2-(3-methylbutoxy)ethyl]cycloheptan-1-amine.
What is the SMILES notation for 1-(aminomethyl)-N-ethyl-N-[2-(3-methylbutoxy)ethyl]cycloheptan-1-amine?
The canonical SMILES for 1-(aminomethyl)-N-ethyl-N-[2-(3-methylbutoxy)ethyl]cycloheptan-1-amine is CCN(CCOCCC(C)C)C1(CN)CCCCCC1.
What is the InChIKey of 1-(aminomethyl)-N-ethyl-N-[2-(3-methylbutoxy)ethyl]cycloheptan-1-amine?
The InChIKey is OTNVKTOWTJPHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O/c1-4-19(12-14-20-13-9-16(2)3)17(15-18)10-7-5-6-8-11-17/h16H,4-15,18H2,1-3H3.
What are the key properties of 1-(aminomethyl)-N-ethyl-N-[2-(3-methylbutoxy)ethyl]cycloheptan-1-amine?
1-(aminomethyl)-N-ethyl-N-[2-(3-methylbutoxy)ethyl]cycloheptan-1-amine has a molecular weight of 284.49 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-ethyl-N-[2-(3-methylbutoxy)ethyl]cycloheptan-1-amine is sourced from PubChem (CID 62007525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).