3-[4-(2-methoxyethoxy)butan-2-yl]heptan-1-amine

C14H31NO2 — CID 126599165

IUPAC3-[4-(2-methoxyethoxy)butan-2-yl]heptan-1-amine
SMILESCCCCC(CCN)C(C)CCOCCOC
InChIInChI=1S/C14H31NO2/c1-4-5-6-14(7-9-15)13(2)8-10-17-12-11-16-3/h13-14H,4-12,15H2,1-3H3
InChIKeyBYXBPUTWZFBBAN-UHFFFAOYSA-N
MW245.41 g/mol
LogP2.83
Rot. Bonds12

About 3-[4-(2-methoxyethoxy)butan-2-yl]heptan-1-amine

3-[4-(2-methoxyethoxy)butan-2-yl]heptan-1-amine (PubChem CID 126599165) has the molecular formula C14H31NO2 and a molecular weight of 245.41 g/mol. Its IUPAC name is 3-[4-(2-methoxyethoxy)butan-2-yl]heptan-1-amine.

Molecular Properties

Compound Name3-[4-(2-methoxyethoxy)butan-2-yl]heptan-1-amine
PubChem CID126599165
Molecular FormulaC14H31NO2
Molecular Weight245.41 g/mol
Exact Mass245.24
IUPAC Name3-[4-(2-methoxyethoxy)butan-2-yl]heptan-1-amine
SMILESCCCCC(CCN)C(C)CCOCCOC
InChIInChI=1S/C14H31NO2/c1-4-5-6-14(7-9-15)13(2)8-10-17-12-11-16-3/h13-14H,4-12,15H2,1-3H3
InChIKeyBYXBPUTWZFBBAN-UHFFFAOYSA-N
XLogP2.83
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-(2-methoxyethoxy)butan-2-yl]heptan-1-amine?
The IUPAC name of 3-[4-(2-methoxyethoxy)butan-2-yl]heptan-1-amine (CID 126599165) is 3-[4-(2-methoxyethoxy)butan-2-yl]heptan-1-amine.
What is the SMILES notation for 3-[4-(2-methoxyethoxy)butan-2-yl]heptan-1-amine?
The canonical SMILES for 3-[4-(2-methoxyethoxy)butan-2-yl]heptan-1-amine is CCCCC(CCN)C(C)CCOCCOC.
What is the InChIKey of 3-[4-(2-methoxyethoxy)butan-2-yl]heptan-1-amine?
The InChIKey is BYXBPUTWZFBBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO2/c1-4-5-6-14(7-9-15)13(2)8-10-17-12-11-16-3/h13-14H,4-12,15H2,1-3H3.
What are the key properties of 3-[4-(2-methoxyethoxy)butan-2-yl]heptan-1-amine?
3-[4-(2-methoxyethoxy)butan-2-yl]heptan-1-amine has a molecular weight of 245.41 g/mol, XLogP of 2.83, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethoxy)butan-2-yl]heptan-1-amine is sourced from PubChem (CID 126599165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).