4-methyl-N-propan-2-yl-5-propoxypent-3-en-1-amine

C12H25NO — CID 79599526

IUPAC4-methyl-N-propan-2-yl-5-propoxypent-3-en-1-amine
SMILESCCCOCC(C)=CCCNC(C)C
InChIInChI=1S/C12H25NO/c1-5-9-14-10-12(4)7-6-8-13-11(2)3/h7,11,13H,5-6,8-10H2,1-4H3
InChIKeyBCGHHSDBSUGRIU-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.75
Rot. Bonds8

About 4-methyl-N-propan-2-yl-5-propoxypent-3-en-1-amine

4-methyl-N-propan-2-yl-5-propoxypent-3-en-1-amine (PubChem CID 79599526) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 4-methyl-N-propan-2-yl-5-propoxypent-3-en-1-amine.

Molecular Properties

Compound Name4-methyl-N-propan-2-yl-5-propoxypent-3-en-1-amine
PubChem CID79599526
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name4-methyl-N-propan-2-yl-5-propoxypent-3-en-1-amine
SMILESCCCOCC(C)=CCCNC(C)C
InChIInChI=1S/C12H25NO/c1-5-9-14-10-12(4)7-6-8-13-11(2)3/h7,11,13H,5-6,8-10H2,1-4H3
InChIKeyBCGHHSDBSUGRIU-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-propan-2-yl-5-propoxypent-3-en-1-amine?
The IUPAC name of 4-methyl-N-propan-2-yl-5-propoxypent-3-en-1-amine (CID 79599526) is 4-methyl-N-propan-2-yl-5-propoxypent-3-en-1-amine.
What is the SMILES notation for 4-methyl-N-propan-2-yl-5-propoxypent-3-en-1-amine?
The canonical SMILES for 4-methyl-N-propan-2-yl-5-propoxypent-3-en-1-amine is CCCOCC(C)=CCCNC(C)C.
What is the InChIKey of 4-methyl-N-propan-2-yl-5-propoxypent-3-en-1-amine?
The InChIKey is BCGHHSDBSUGRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-5-9-14-10-12(4)7-6-8-13-11(2)3/h7,11,13H,5-6,8-10H2,1-4H3.
What are the key properties of 4-methyl-N-propan-2-yl-5-propoxypent-3-en-1-amine?
4-methyl-N-propan-2-yl-5-propoxypent-3-en-1-amine has a molecular weight of 199.34 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-propan-2-yl-5-propoxypent-3-en-1-amine is sourced from PubChem (CID 79599526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).