4-[(1E)-cycloocten-1-yl]-4-methyl-N-propan-2-ylpentan-1-amine

C17H33N — CID 10922993

IUPAC4-[(1E)-cycloocten-1-yl]-4-methyl-N-propan-2-ylpentan-1-amine
SMILESCC(C)NCCCC(C)(C)/C1=C/CCCCCC1
InChIInChI=1S/C17H33N/c1-15(2)18-14-10-13-17(3,4)16-11-8-6-5-7-9-12-16/h11,15,18H,5-10,12-14H2,1-4H3/b16-11+
InChIKeyQUAKLGPNCIEEDO-LFIBNONCSA-N
MW251.46 g/mol
LogP5.07
Rot. Bonds6

About 4-[(1E)-cycloocten-1-yl]-4-methyl-N-propan-2-ylpentan-1-amine

4-[(1E)-cycloocten-1-yl]-4-methyl-N-propan-2-ylpentan-1-amine (PubChem CID 10922993) has the molecular formula C17H33N and a molecular weight of 251.46 g/mol. Its IUPAC name is 4-[(1E)-cycloocten-1-yl]-4-methyl-N-propan-2-ylpentan-1-amine.

Molecular Properties

Compound Name4-[(1E)-cycloocten-1-yl]-4-methyl-N-propan-2-ylpentan-1-amine
PubChem CID10922993
Molecular FormulaC17H33N
Molecular Weight251.46 g/mol
Exact Mass251.26
IUPAC Name4-[(1E)-cycloocten-1-yl]-4-methyl-N-propan-2-ylpentan-1-amine
SMILESCC(C)NCCCC(C)(C)/C1=C/CCCCCC1
InChIInChI=1S/C17H33N/c1-15(2)18-14-10-13-17(3,4)16-11-8-6-5-7-9-12-16/h11,15,18H,5-10,12-14H2,1-4H3/b16-11+
InChIKeyQUAKLGPNCIEEDO-LFIBNONCSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[(1E)-cycloocten-1-yl]-4-methyl-N-propan-2-ylpentan-1-amine?
The IUPAC name of 4-[(1E)-cycloocten-1-yl]-4-methyl-N-propan-2-ylpentan-1-amine (CID 10922993) is 4-[(1E)-cycloocten-1-yl]-4-methyl-N-propan-2-ylpentan-1-amine.
What is the SMILES notation for 4-[(1E)-cycloocten-1-yl]-4-methyl-N-propan-2-ylpentan-1-amine?
The canonical SMILES for 4-[(1E)-cycloocten-1-yl]-4-methyl-N-propan-2-ylpentan-1-amine is CC(C)NCCCC(C)(C)/C1=C/CCCCCC1.
What is the InChIKey of 4-[(1E)-cycloocten-1-yl]-4-methyl-N-propan-2-ylpentan-1-amine?
The InChIKey is QUAKLGPNCIEEDO-LFIBNONCSA-N. The full InChI is InChI=1S/C17H33N/c1-15(2)18-14-10-13-17(3,4)16-11-8-6-5-7-9-12-16/h11,15,18H,5-10,12-14H2,1-4H3/b16-11+.
What are the key properties of 4-[(1E)-cycloocten-1-yl]-4-methyl-N-propan-2-ylpentan-1-amine?
4-[(1E)-cycloocten-1-yl]-4-methyl-N-propan-2-ylpentan-1-amine has a molecular weight of 251.46 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-cycloocten-1-yl]-4-methyl-N-propan-2-ylpentan-1-amine is sourced from PubChem (CID 10922993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).