3-methyl-N-[3-(4-methylpentoxy)propyl]but-1-en-2-amine

C14H29NO — CID 155455318

IUPAC3-methyl-N-[3-(4-methylpentoxy)propyl]but-1-en-2-amine
SMILESC=C(NCCCOCCCC(C)C)C(C)C
InChIInChI=1S/C14H29NO/c1-12(2)8-6-10-16-11-7-9-15-14(5)13(3)4/h12-13,15H,5-11H2,1-4H3
InChIKeyVXXKRHCXXFUIAM-UHFFFAOYSA-N
MW227.39 g/mol
LogP3.59
Rot. Bonds10

About 3-methyl-N-[3-(4-methylpentoxy)propyl]but-1-en-2-amine

3-methyl-N-[3-(4-methylpentoxy)propyl]but-1-en-2-amine (PubChem CID 155455318) has the molecular formula C14H29NO and a molecular weight of 227.39 g/mol. Its IUPAC name is 3-methyl-N-[3-(4-methylpentoxy)propyl]but-1-en-2-amine.

Molecular Properties

Compound Name3-methyl-N-[3-(4-methylpentoxy)propyl]but-1-en-2-amine
PubChem CID155455318
Molecular FormulaC14H29NO
Molecular Weight227.39 g/mol
Exact Mass227.22
IUPAC Name3-methyl-N-[3-(4-methylpentoxy)propyl]but-1-en-2-amine
SMILESC=C(NCCCOCCCC(C)C)C(C)C
InChIInChI=1S/C14H29NO/c1-12(2)8-6-10-16-11-7-9-15-14(5)13(3)4/h12-13,15H,5-11H2,1-4H3
InChIKeyVXXKRHCXXFUIAM-UHFFFAOYSA-N
XLogP3.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.39
LogP ≤ 53.59
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-(4-methylpentoxy)propyl]but-1-en-2-amine?
The IUPAC name of 3-methyl-N-[3-(4-methylpentoxy)propyl]but-1-en-2-amine (CID 155455318) is 3-methyl-N-[3-(4-methylpentoxy)propyl]but-1-en-2-amine.
What is the SMILES notation for 3-methyl-N-[3-(4-methylpentoxy)propyl]but-1-en-2-amine?
The canonical SMILES for 3-methyl-N-[3-(4-methylpentoxy)propyl]but-1-en-2-amine is C=C(NCCCOCCCC(C)C)C(C)C.
What is the InChIKey of 3-methyl-N-[3-(4-methylpentoxy)propyl]but-1-en-2-amine?
The InChIKey is VXXKRHCXXFUIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO/c1-12(2)8-6-10-16-11-7-9-15-14(5)13(3)4/h12-13,15H,5-11H2,1-4H3.
What are the key properties of 3-methyl-N-[3-(4-methylpentoxy)propyl]but-1-en-2-amine?
3-methyl-N-[3-(4-methylpentoxy)propyl]but-1-en-2-amine has a molecular weight of 227.39 g/mol, XLogP of 3.59, 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-(4-methylpentoxy)propyl]but-1-en-2-amine is sourced from PubChem (CID 155455318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).