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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Related Compounds

CID 104844819
CID 104844819
CID 114183635
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CID 62597822
CID 62597822
CID 62598002
CID 62598002
CID 62599031
CID 62599031
CID 62599208
CID 62599208
CID 79113321
CID 79113321
CID 79113657
CID 79113657
CID 79113980
CID 79113980
CID 81297431
CID 81297431
CID 81320880
CID 81320880
CID 103854383
CID 103854383

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).