(2S)-3-butoxybut-3-en-2-amine

C8H17NO — CID 143815001

IUPAC(2S)-3-butoxybut-3-en-2-amine
SMILESC=C(OCCCC)[C@H](C)N
InChIInChI=1S/C8H17NO/c1-4-5-6-10-8(3)7(2)9/h7H,3-6,9H2,1-2H3/t7-/m0/s1
InChIKeyIMOMOMVWSWEGFV-ZETCQYMHSA-N
MW143.23 g/mol
LogP1.66
Rot. Bonds5

About (2S)-3-butoxybut-3-en-2-amine

(2S)-3-butoxybut-3-en-2-amine (PubChem CID 143815001) has the molecular formula C8H17NO and a molecular weight of 143.23 g/mol. Its IUPAC name is (2S)-3-butoxybut-3-en-2-amine.

Molecular Properties

Compound Name(2S)-3-butoxybut-3-en-2-amine
PubChem CID143815001
Molecular FormulaC8H17NO
Molecular Weight143.23 g/mol
Exact Mass143.13
IUPAC Name(2S)-3-butoxybut-3-en-2-amine
SMILESC=C(OCCCC)[C@H](C)N
InChIInChI=1S/C8H17NO/c1-4-5-6-10-8(3)7(2)9/h7H,3-6,9H2,1-2H3/t7-/m0/s1
InChIKeyIMOMOMVWSWEGFV-ZETCQYMHSA-N
XLogP1.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.23
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Aminobut-1-en-2-yloxy)but-3-en-2-amine
CID 87075628
2-(3-Aminopent-1-en-2-yloxy)pent-1-en-3-amine
CID 87195393
N-chloro-3-ethoxybut-3-en-2-amine
CID 88260897
(2R)-3-methoxybut-3-en-2-amine
CID 89035486
2-But-1-en-2-yloxyethanamine
CID 89204406
3-Propoxybut-3-en-2-amine
CID 90230891
4-Propoxypent-4-en-2-amine
CID 117626742
3-Butoxybut-3-en-1-amine
CID 117817063
(2S)-3-propan-2-yloxybut-3-en-2-amine
CID 118683048
(2S)-3-ethoxybut-3-en-2-amine
CID 122550868
N-methyl-3-propan-2-yloxybut-3-en-2-amine
CID 123473590
(2S)-3-methoxybut-3-en-2-amine
CID 124185014

Frequently Asked Questions

What is the IUPAC name of (2S)-3-butoxybut-3-en-2-amine?
The IUPAC name of (2S)-3-butoxybut-3-en-2-amine (CID 143815001) is (2S)-3-butoxybut-3-en-2-amine.
What is the SMILES notation for (2S)-3-butoxybut-3-en-2-amine?
The canonical SMILES for (2S)-3-butoxybut-3-en-2-amine is C=C(OCCCC)[C@H](C)N.
What is the InChIKey of (2S)-3-butoxybut-3-en-2-amine?
The InChIKey is IMOMOMVWSWEGFV-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17NO/c1-4-5-6-10-8(3)7(2)9/h7H,3-6,9H2,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-3-butoxybut-3-en-2-amine?
(2S)-3-butoxybut-3-en-2-amine has a molecular weight of 143.23 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-butoxybut-3-en-2-amine is sourced from PubChem (CID 143815001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).