3-methyl-N-(3-pentoxypropyl)but-1-en-2-amine

C13H27NO — CID 142616431

IUPAC3-methyl-N-(3-pentoxypropyl)but-1-en-2-amine
SMILESC=C(NCCCOCCCCC)C(C)C
InChIInChI=1S/C13H27NO/c1-5-6-7-10-15-11-8-9-14-13(4)12(2)3/h12,14H,4-11H2,1-3H3
InChIKeyLKIFMEPUGZSPKS-UHFFFAOYSA-N
MW213.36 g/mol
LogP3.34
Rot. Bonds10

About 3-methyl-N-(3-pentoxypropyl)but-1-en-2-amine

3-methyl-N-(3-pentoxypropyl)but-1-en-2-amine (PubChem CID 142616431) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 3-methyl-N-(3-pentoxypropyl)but-1-en-2-amine.

Molecular Properties

Compound Name3-methyl-N-(3-pentoxypropyl)but-1-en-2-amine
PubChem CID142616431
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name3-methyl-N-(3-pentoxypropyl)but-1-en-2-amine
SMILESC=C(NCCCOCCCCC)C(C)C
InChIInChI=1S/C13H27NO/c1-5-6-7-10-15-11-8-9-14-13(4)12(2)3/h12,14H,4-11H2,1-3H3
InChIKeyLKIFMEPUGZSPKS-UHFFFAOYSA-N
XLogP3.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-pentoxypropyl)but-1-en-2-amine?
The IUPAC name of 3-methyl-N-(3-pentoxypropyl)but-1-en-2-amine (CID 142616431) is 3-methyl-N-(3-pentoxypropyl)but-1-en-2-amine.
What is the SMILES notation for 3-methyl-N-(3-pentoxypropyl)but-1-en-2-amine?
The canonical SMILES for 3-methyl-N-(3-pentoxypropyl)but-1-en-2-amine is C=C(NCCCOCCCCC)C(C)C.
What is the InChIKey of 3-methyl-N-(3-pentoxypropyl)but-1-en-2-amine?
The InChIKey is LKIFMEPUGZSPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-5-6-7-10-15-11-8-9-14-13(4)12(2)3/h12,14H,4-11H2,1-3H3.
What are the key properties of 3-methyl-N-(3-pentoxypropyl)but-1-en-2-amine?
3-methyl-N-(3-pentoxypropyl)but-1-en-2-amine has a molecular weight of 213.36 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-pentoxypropyl)but-1-en-2-amine is sourced from PubChem (CID 142616431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).