3-[(5-ethyl-5-methylhept-1-en-2-yl)amino]propan-1-ol

C13H27NO — CID 145208916

IUPAC3-[(5-ethyl-5-methylhept-1-en-2-yl)amino]propan-1-ol
SMILESC=C(CCC(C)(CC)CC)NCCCO
InChIInChI=1S/C13H27NO/c1-5-13(4,6-2)9-8-12(3)14-10-7-11-15/h14-15H,3,5-11H2,1-2,4H3
InChIKeyBDELSTUUXPNISY-UHFFFAOYSA-N
MW213.36 g/mol
LogP3.08
Rot. Bonds9

About 3-[(5-ethyl-5-methylhept-1-en-2-yl)amino]propan-1-ol

3-[(5-ethyl-5-methylhept-1-en-2-yl)amino]propan-1-ol (PubChem CID 145208916) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 3-[(5-ethyl-5-methylhept-1-en-2-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(5-ethyl-5-methylhept-1-en-2-yl)amino]propan-1-ol
PubChem CID145208916
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name3-[(5-ethyl-5-methylhept-1-en-2-yl)amino]propan-1-ol
SMILESC=C(CCC(C)(CC)CC)NCCCO
InChIInChI=1S/C13H27NO/c1-5-13(4,6-2)9-8-12(3)14-10-7-11-15/h14-15H,3,5-11H2,1-2,4H3
InChIKeyBDELSTUUXPNISY-UHFFFAOYSA-N
XLogP3.08
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
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-[(5-ethyl-5-methylhept-1-en-2-yl)amino]propan-1-ol?
The IUPAC name of 3-[(5-ethyl-5-methylhept-1-en-2-yl)amino]propan-1-ol (CID 145208916) is 3-[(5-ethyl-5-methylhept-1-en-2-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(5-ethyl-5-methylhept-1-en-2-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(5-ethyl-5-methylhept-1-en-2-yl)amino]propan-1-ol is C=C(CCC(C)(CC)CC)NCCCO.
What is the InChIKey of 3-[(5-ethyl-5-methylhept-1-en-2-yl)amino]propan-1-ol?
The InChIKey is BDELSTUUXPNISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-5-13(4,6-2)9-8-12(3)14-10-7-11-15/h14-15H,3,5-11H2,1-2,4H3.
What are the key properties of 3-[(5-ethyl-5-methylhept-1-en-2-yl)amino]propan-1-ol?
3-[(5-ethyl-5-methylhept-1-en-2-yl)amino]propan-1-ol has a molecular weight of 213.36 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethyl-5-methylhept-1-en-2-yl)amino]propan-1-ol is sourced from PubChem (CID 145208916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).