N,2-dimethyl-2-[2-(3-methylbutoxy)ethyl]but-3-en-1-amine

C13H27NO — CID 102640597

IUPACN,2-dimethyl-2-[2-(3-methylbutoxy)ethyl]but-3-en-1-amine
SMILESC=CC(C)(CCOCCC(C)C)CNC
InChIInChI=1S/C13H27NO/c1-6-13(4,11-14-5)8-10-15-9-7-12(2)3/h6,12,14H,1,7-11H2,2-5H3
InChIKeyLYGOKUAGTFEIFW-UHFFFAOYSA-N
MW213.36 g/mol
LogP2.85
Rot. Bonds9

About N,2-dimethyl-2-[2-(3-methylbutoxy)ethyl]but-3-en-1-amine

N,2-dimethyl-2-[2-(3-methylbutoxy)ethyl]but-3-en-1-amine (PubChem CID 102640597) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is N,2-dimethyl-2-[2-(3-methylbutoxy)ethyl]but-3-en-1-amine.

Molecular Properties

Compound NameN,2-dimethyl-2-[2-(3-methylbutoxy)ethyl]but-3-en-1-amine
PubChem CID102640597
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC NameN,2-dimethyl-2-[2-(3-methylbutoxy)ethyl]but-3-en-1-amine
SMILESC=CC(C)(CCOCCC(C)C)CNC
InChIInChI=1S/C13H27NO/c1-6-13(4,11-14-5)8-10-15-9-7-12(2)3/h6,12,14H,1,7-11H2,2-5H3
InChIKeyLYGOKUAGTFEIFW-UHFFFAOYSA-N
XLogP2.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.85
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

N,2-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-en-1-amine
CID 102640593
N-ethyl-2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-en-1-amine
CID 102640758
2-methyl-N-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-en-1-amine
CID 102640923
2-methyl-N-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-en-1-amine
CID 113719718
4-butoxy-3,3-dimethyl-N-propylpent-4-en-1-amine
CID 89938542
4-ethoxy-3,3-dimethyl-N-propylpent-4-en-1-amine
CID 89938639
2-(2-Methoxyethyl)-2-methylbut-3-en-1-amine
CID 102640309
N-methyl-4-pent-4-enoxybutan-1-amine
CID 79112838
N-(2-methylpropyl)-4-pent-4-enoxybutan-1-amine
CID 79114900
N,2,2-trimethyl-3-pent-4-enoxypropan-1-amine
CID 79628678
2-(2-Butoxyethyl)-2-methylbut-3-en-1-amine
CID 102640328
2-(2-Ethoxyethyl)-2-methylbut-3-en-1-amine
CID 102640350

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-2-[2-(3-methylbutoxy)ethyl]but-3-en-1-amine?
The IUPAC name of N,2-dimethyl-2-[2-(3-methylbutoxy)ethyl]but-3-en-1-amine (CID 102640597) is N,2-dimethyl-2-[2-(3-methylbutoxy)ethyl]but-3-en-1-amine.
What is the SMILES notation for N,2-dimethyl-2-[2-(3-methylbutoxy)ethyl]but-3-en-1-amine?
The canonical SMILES for N,2-dimethyl-2-[2-(3-methylbutoxy)ethyl]but-3-en-1-amine is C=CC(C)(CCOCCC(C)C)CNC.
What is the InChIKey of N,2-dimethyl-2-[2-(3-methylbutoxy)ethyl]but-3-en-1-amine?
The InChIKey is LYGOKUAGTFEIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-6-13(4,11-14-5)8-10-15-9-7-12(2)3/h6,12,14H,1,7-11H2,2-5H3.
What are the key properties of N,2-dimethyl-2-[2-(3-methylbutoxy)ethyl]but-3-en-1-amine?
N,2-dimethyl-2-[2-(3-methylbutoxy)ethyl]but-3-en-1-amine has a molecular weight of 213.36 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-2-[2-(3-methylbutoxy)ethyl]but-3-en-1-amine is sourced from PubChem (CID 102640597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).