N-tert-butyl-4-methyl-5-propoxypent-3-en-1-amine

C13H27NO — CID 79607048

IUPACN-tert-butyl-4-methyl-5-propoxypent-3-en-1-amine
SMILESCCCOCC(C)=CCCNC(C)(C)C
InChIInChI=1S/C13H27NO/c1-6-10-15-11-12(2)8-7-9-14-13(3,4)5/h8,14H,6-7,9-11H2,1-5H3
InChIKeyVXRCDIUQYHVCKP-UHFFFAOYSA-N
MW213.36 g/mol
LogP3.14
Rot. Bonds7

About N-tert-butyl-4-methyl-5-propoxypent-3-en-1-amine

N-tert-butyl-4-methyl-5-propoxypent-3-en-1-amine (PubChem CID 79607048) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is N-tert-butyl-4-methyl-5-propoxypent-3-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-4-methyl-5-propoxypent-3-en-1-amine
PubChem CID79607048
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC NameN-tert-butyl-4-methyl-5-propoxypent-3-en-1-amine
SMILESCCCOCC(C)=CCCNC(C)(C)C
InChIInChI=1S/C13H27NO/c1-6-10-15-11-12(2)8-7-9-14-13(3,4)5/h8,14H,6-7,9-11H2,1-5H3
InChIKeyVXRCDIUQYHVCKP-UHFFFAOYSA-N
XLogP3.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 53.14
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 N-tert-butyl-4-methyl-5-propoxypent-3-en-1-amine?
The IUPAC name of N-tert-butyl-4-methyl-5-propoxypent-3-en-1-amine (CID 79607048) is N-tert-butyl-4-methyl-5-propoxypent-3-en-1-amine.
What is the SMILES notation for N-tert-butyl-4-methyl-5-propoxypent-3-en-1-amine?
The canonical SMILES for N-tert-butyl-4-methyl-5-propoxypent-3-en-1-amine is CCCOCC(C)=CCCNC(C)(C)C.
What is the InChIKey of N-tert-butyl-4-methyl-5-propoxypent-3-en-1-amine?
The InChIKey is VXRCDIUQYHVCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-6-10-15-11-12(2)8-7-9-14-13(3,4)5/h8,14H,6-7,9-11H2,1-5H3.
What are the key properties of N-tert-butyl-4-methyl-5-propoxypent-3-en-1-amine?
N-tert-butyl-4-methyl-5-propoxypent-3-en-1-amine has a molecular weight of 213.36 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-methyl-5-propoxypent-3-en-1-amine is sourced from PubChem (CID 79607048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).