(2S)-3-(2,2,3,3-tetramethylbutoxy)but-3-en-2-amine

C12H25NO — CID 163740536

IUPAC(2S)-3-(2,2,3,3-tetramethylbutoxy)but-3-en-2-amine
SMILESC=C(OCC(C)(C)C(C)(C)C)[C@H](C)N
InChIInChI=1S/C12H25NO/c1-9(13)10(2)14-8-12(6,7)11(3,4)5/h9H,2,8,13H2,1,3-7H3/t9-/m0/s1
InChIKeyAPWYWXUSXGMBBI-VIFPVBQESA-N
MW199.34 g/mol
LogP2.94
Rot. Bonds4

About (2S)-3-(2,2,3,3-tetramethylbutoxy)but-3-en-2-amine

(2S)-3-(2,2,3,3-tetramethylbutoxy)but-3-en-2-amine (PubChem CID 163740536) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is (2S)-3-(2,2,3,3-tetramethylbutoxy)but-3-en-2-amine.

Molecular Properties

Compound Name(2S)-3-(2,2,3,3-tetramethylbutoxy)but-3-en-2-amine
PubChem CID163740536
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name(2S)-3-(2,2,3,3-tetramethylbutoxy)but-3-en-2-amine
SMILESC=C(OCC(C)(C)C(C)(C)C)[C@H](C)N
InChIInChI=1S/C12H25NO/c1-9(13)10(2)14-8-12(6,7)11(3,4)5/h9H,2,8,13H2,1,3-7H3/t9-/m0/s1
InChIKeyAPWYWXUSXGMBBI-VIFPVBQESA-N
XLogP2.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-(3,3-Dimethylpent-1-en-2-yloxy)ethanamine
CID 18717509
(3R)-2-[(E)-2,3-dimethylbut-1-enoxy]-4,4-dimethylpent-1-en-3-amine
CID 89383878
2-Ethoxy-5-methoxy-4,4-dimethylpent-1-en-3-amine
CID 123680738
2-Butoxy-4-methylpent-1-en-3-amine
CID 126663156
3-Butoxybut-3-en-2-amine
CID 126663219
(2R)-3-(2-methylpropoxy)but-3-en-2-amine
CID 130402785
(2S)-3-butoxybut-3-en-2-amine
CID 143815001
ethane;(2S)-3-propan-2-yloxybut-3-en-2-amine
CID 144985335
[(2S)-1-(3-methylbut-1-en-2-yloxy)propan-2-yl]azanium
CID 145673979
(2S)-3-(2-ethylbutoxy)but-3-en-2-amine
CID 147663450
4-Methyl-2-propoxypent-1-en-3-amine
CID 154671444
2-Ethoxy-4-methylpent-1-en-3-amine
CID 155034073

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,2,3,3-tetramethylbutoxy)but-3-en-2-amine?
The IUPAC name of (2S)-3-(2,2,3,3-tetramethylbutoxy)but-3-en-2-amine (CID 163740536) is (2S)-3-(2,2,3,3-tetramethylbutoxy)but-3-en-2-amine.
What is the SMILES notation for (2S)-3-(2,2,3,3-tetramethylbutoxy)but-3-en-2-amine?
The canonical SMILES for (2S)-3-(2,2,3,3-tetramethylbutoxy)but-3-en-2-amine is C=C(OCC(C)(C)C(C)(C)C)[C@H](C)N.
What is the InChIKey of (2S)-3-(2,2,3,3-tetramethylbutoxy)but-3-en-2-amine?
The InChIKey is APWYWXUSXGMBBI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H25NO/c1-9(13)10(2)14-8-12(6,7)11(3,4)5/h9H,2,8,13H2,1,3-7H3/t9-/m0/s1.
What are the key properties of (2S)-3-(2,2,3,3-tetramethylbutoxy)but-3-en-2-amine?
(2S)-3-(2,2,3,3-tetramethylbutoxy)but-3-en-2-amine has a molecular weight of 199.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,2,3,3-tetramethylbutoxy)but-3-en-2-amine is sourced from PubChem (CID 163740536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).