N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclohexan-1-amine

C15H29NO — CID 103904946

IUPACN-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclohexan-1-amine
SMILESC=CCCOCCNC1CCC(C)(C)CC1C
InChIInChI=1S/C15H29NO/c1-5-6-10-17-11-9-16-14-7-8-15(3,4)12-13(14)2/h5,13-14,16H,1,6-12H2,2-4H3
InChIKeyYGPPRLIBTZXXAL-UHFFFAOYSA-N
MW239.40 g/mol
LogP3.38
Rot. Bonds7

About N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclohexan-1-amine

N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclohexan-1-amine (PubChem CID 103904946) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclohexan-1-amine
PubChem CID103904946
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC NameN-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclohexan-1-amine
SMILESC=CCCOCCNC1CCC(C)(C)CC1C
InChIInChI=1S/C15H29NO/c1-5-6-10-17-11-9-16-14-7-8-15(3,4)12-13(14)2/h5,13-14,16H,1,6-12H2,2-4H3
InChIKeyYGPPRLIBTZXXAL-UHFFFAOYSA-N
XLogP3.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclohexan-1-amine?
The IUPAC name of N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclohexan-1-amine (CID 103904946) is N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclohexan-1-amine.
What is the SMILES notation for N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclohexan-1-amine?
The canonical SMILES for N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclohexan-1-amine is C=CCCOCCNC1CCC(C)(C)CC1C.
What is the InChIKey of N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclohexan-1-amine?
The InChIKey is YGPPRLIBTZXXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO/c1-5-6-10-17-11-9-16-14-7-8-15(3,4)12-13(14)2/h5,13-14,16H,1,6-12H2,2-4H3.
What are the key properties of N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclohexan-1-amine?
N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclohexan-1-amine has a molecular weight of 239.40 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclohexan-1-amine is sourced from PubChem (CID 103904946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).