N-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine

C16H31NO — CID 62457623

IUPACN-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine
SMILESCCC(CNC(C)(C)C)OCC1CC=CCC1C
InChIInChI=1S/C16H31NO/c1-6-15(11-17-16(3,4)5)18-12-14-10-8-7-9-13(14)2/h7-8,13-15,17H,6,9-12H2,1-5H3
InChIKeyWQAZUTLJKITVRY-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.77
Rot. Bonds6

About N-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine

N-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine (PubChem CID 62457623) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is N-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine
PubChem CID62457623
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC NameN-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine
SMILESCCC(CNC(C)(C)C)OCC1CC=CCC1C
InChIInChI=1S/C16H31NO/c1-6-15(11-17-16(3,4)5)18-12-14-10-8-7-9-13(14)2/h7-8,13-15,17H,6,9-12H2,1-5H3
InChIKeyWQAZUTLJKITVRY-UHFFFAOYSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine?
The IUPAC name of N-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine (CID 62457623) is N-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine.
What is the SMILES notation for N-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine?
The canonical SMILES for N-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine is CCC(CNC(C)(C)C)OCC1CC=CCC1C.
What is the InChIKey of N-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine?
The InChIKey is WQAZUTLJKITVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-6-15(11-17-16(3,4)5)18-12-14-10-8-7-9-13(14)2/h7-8,13-15,17H,6,9-12H2,1-5H3.
What are the key properties of N-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine?
N-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine has a molecular weight of 253.43 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine is sourced from PubChem (CID 62457623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).