3-butoxy-5-methylhepta-1,2-dien-4-amine

C12H23NO — CID 139394807

IUPAC3-butoxy-5-methylhepta-1,2-dien-4-amine
SMILESC=C=C(OCCCC)C(N)C(C)CC
InChIInChI=1S/C12H23NO/c1-5-8-9-14-11(7-3)12(13)10(4)6-2/h10,12H,3,5-6,8-9,13H2,1-2,4H3
InChIKeyCZKZWQUHHNLYLH-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.85
Rot. Bonds7

About 3-butoxy-5-methylhepta-1,2-dien-4-amine

3-butoxy-5-methylhepta-1,2-dien-4-amine (PubChem CID 139394807) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3-butoxy-5-methylhepta-1,2-dien-4-amine.

Molecular Properties

Compound Name3-butoxy-5-methylhepta-1,2-dien-4-amine
PubChem CID139394807
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3-butoxy-5-methylhepta-1,2-dien-4-amine
SMILESC=C=C(OCCCC)C(N)C(C)CC
InChIInChI=1S/C12H23NO/c1-5-8-9-14-11(7-3)12(13)10(4)6-2/h10,12H,3,5-6,8-9,13H2,1-2,4H3
InChIKeyCZKZWQUHHNLYLH-UHFFFAOYSA-N
XLogP2.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-5-methylhepta-1,2-dien-4-amine?
The IUPAC name of 3-butoxy-5-methylhepta-1,2-dien-4-amine (CID 139394807) is 3-butoxy-5-methylhepta-1,2-dien-4-amine.
What is the SMILES notation for 3-butoxy-5-methylhepta-1,2-dien-4-amine?
The canonical SMILES for 3-butoxy-5-methylhepta-1,2-dien-4-amine is C=C=C(OCCCC)C(N)C(C)CC.
What is the InChIKey of 3-butoxy-5-methylhepta-1,2-dien-4-amine?
The InChIKey is CZKZWQUHHNLYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-5-8-9-14-11(7-3)12(13)10(4)6-2/h10,12H,3,5-6,8-9,13H2,1-2,4H3.
What are the key properties of 3-butoxy-5-methylhepta-1,2-dien-4-amine?
3-butoxy-5-methylhepta-1,2-dien-4-amine has a molecular weight of 197.32 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-5-methylhepta-1,2-dien-4-amine is sourced from PubChem (CID 139394807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).