N-[(E)-7-butan-2-yl-6-methylundec-9-enoxy]methanamine

C17H35NO — CID 174071740

IUPACN-[(E)-7-butan-2-yl-6-methylundec-9-enoxy]methanamine
SMILESC/C=C/CC(C(C)CC)C(C)CCCCCONC
InChIInChI=1S/C17H35NO/c1-6-8-13-17(15(3)7-2)16(4)12-10-9-11-14-19-18-5/h6,8,15-18H,7,9-14H2,1-5H3/b8-6+
InChIKeyFLCANSIIDNQWKX-SOFGYWHQSA-N
MW269.47 g/mol
LogP4.96
Rot. Bonds12

About N-[(E)-7-butan-2-yl-6-methylundec-9-enoxy]methanamine

N-[(E)-7-butan-2-yl-6-methylundec-9-enoxy]methanamine (PubChem CID 174071740) has the molecular formula C17H35NO and a molecular weight of 269.47 g/mol. Its IUPAC name is N-[(E)-7-butan-2-yl-6-methylundec-9-enoxy]methanamine.

Molecular Properties

Compound NameN-[(E)-7-butan-2-yl-6-methylundec-9-enoxy]methanamine
PubChem CID174071740
Molecular FormulaC17H35NO
Molecular Weight269.47 g/mol
Exact Mass269.27
IUPAC NameN-[(E)-7-butan-2-yl-6-methylundec-9-enoxy]methanamine
SMILESC/C=C/CC(C(C)CC)C(C)CCCCCONC
InChIInChI=1S/C17H35NO/c1-6-8-13-17(15(3)7-2)16(4)12-10-9-11-14-19-18-5/h6,8,15-18H,7,9-14H2,1-5H3/b8-6+
InChIKeyFLCANSIIDNQWKX-SOFGYWHQSA-N
XLogP4.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.47
LogP ≤ 54.96
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-7-butan-2-yl-6-methylundec-9-enoxy]methanamine?
The IUPAC name of N-[(E)-7-butan-2-yl-6-methylundec-9-enoxy]methanamine (CID 174071740) is N-[(E)-7-butan-2-yl-6-methylundec-9-enoxy]methanamine.
What is the SMILES notation for N-[(E)-7-butan-2-yl-6-methylundec-9-enoxy]methanamine?
The canonical SMILES for N-[(E)-7-butan-2-yl-6-methylundec-9-enoxy]methanamine is C/C=C/CC(C(C)CC)C(C)CCCCCONC.
What is the InChIKey of N-[(E)-7-butan-2-yl-6-methylundec-9-enoxy]methanamine?
The InChIKey is FLCANSIIDNQWKX-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H35NO/c1-6-8-13-17(15(3)7-2)16(4)12-10-9-11-14-19-18-5/h6,8,15-18H,7,9-14H2,1-5H3/b8-6+.
What are the key properties of N-[(E)-7-butan-2-yl-6-methylundec-9-enoxy]methanamine?
N-[(E)-7-butan-2-yl-6-methylundec-9-enoxy]methanamine has a molecular weight of 269.47 g/mol, XLogP of 4.96, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-7-butan-2-yl-6-methylundec-9-enoxy]methanamine is sourced from PubChem (CID 174071740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).