N-(7-butan-2-yloxy-5-ethylheptyl)-4-methyl-5-propan-2-yloctan-1-amine

C25H53NO — CID 123334713

IUPACN-(7-butan-2-yloxy-5-ethylheptyl)-4-methyl-5-propan-2-yloctan-1-amine
SMILESCCCC(C(C)C)C(C)CCCNCCCCC(CC)CCOC(C)CC
InChIInChI=1S/C25H53NO/c1-8-14-25(21(4)5)22(6)15-13-19-26-18-12-11-16-24(10-3)17-20-27-23(7)9-2/h21-26H,8-20H2,1-7H3
InChIKeyYQXNMWOISPEHOJ-UHFFFAOYSA-N
MW383.71 g/mol
LogP7.47
Rot. Bonds19

About N-(7-butan-2-yloxy-5-ethylheptyl)-4-methyl-5-propan-2-yloctan-1-amine

N-(7-butan-2-yloxy-5-ethylheptyl)-4-methyl-5-propan-2-yloctan-1-amine (PubChem CID 123334713) has the molecular formula C25H53NO and a molecular weight of 383.71 g/mol. Its IUPAC name is N-(7-butan-2-yloxy-5-ethylheptyl)-4-methyl-5-propan-2-yloctan-1-amine.

Molecular Properties

Compound NameN-(7-butan-2-yloxy-5-ethylheptyl)-4-methyl-5-propan-2-yloctan-1-amine
PubChem CID123334713
Molecular FormulaC25H53NO
Molecular Weight383.71 g/mol
Exact Mass383.41
IUPAC NameN-(7-butan-2-yloxy-5-ethylheptyl)-4-methyl-5-propan-2-yloctan-1-amine
SMILESCCCC(C(C)C)C(C)CCCNCCCCC(CC)CCOC(C)CC
InChIInChI=1S/C25H53NO/c1-8-14-25(21(4)5)22(6)15-13-19-26-18-12-11-16-24(10-3)17-20-27-23(7)9-2/h21-26H,8-20H2,1-7H3
InChIKeyYQXNMWOISPEHOJ-UHFFFAOYSA-N
XLogP7.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.71
LogP ≤ 57.47
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 N-(7-butan-2-yloxy-5-ethylheptyl)-4-methyl-5-propan-2-yloctan-1-amine?
The IUPAC name of N-(7-butan-2-yloxy-5-ethylheptyl)-4-methyl-5-propan-2-yloctan-1-amine (CID 123334713) is N-(7-butan-2-yloxy-5-ethylheptyl)-4-methyl-5-propan-2-yloctan-1-amine.
What is the SMILES notation for N-(7-butan-2-yloxy-5-ethylheptyl)-4-methyl-5-propan-2-yloctan-1-amine?
The canonical SMILES for N-(7-butan-2-yloxy-5-ethylheptyl)-4-methyl-5-propan-2-yloctan-1-amine is CCCC(C(C)C)C(C)CCCNCCCCC(CC)CCOC(C)CC.
What is the InChIKey of N-(7-butan-2-yloxy-5-ethylheptyl)-4-methyl-5-propan-2-yloctan-1-amine?
The InChIKey is YQXNMWOISPEHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53NO/c1-8-14-25(21(4)5)22(6)15-13-19-26-18-12-11-16-24(10-3)17-20-27-23(7)9-2/h21-26H,8-20H2,1-7H3.
What are the key properties of N-(7-butan-2-yloxy-5-ethylheptyl)-4-methyl-5-propan-2-yloctan-1-amine?
N-(7-butan-2-yloxy-5-ethylheptyl)-4-methyl-5-propan-2-yloctan-1-amine has a molecular weight of 383.71 g/mol, XLogP of 7.47, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-butan-2-yloxy-5-ethylheptyl)-4-methyl-5-propan-2-yloctan-1-amine is sourced from PubChem (CID 123334713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).