N-(3-cyclopropyl-3-phenylbutyl)-2,2-dimethyloxan-4-amine

C20H31NO — CID 42654190

IUPACN-(3-cyclopropyl-3-phenylbutyl)-2,2-dimethyloxan-4-amine
SMILESCC1(C)CC(NCCC(C)(c2ccccc2)C2CC2)CCO1
InChIInChI=1S/C20H31NO/c1-19(2)15-18(11-14-22-19)21-13-12-20(3,17-9-10-17)16-7-5-4-6-8-16/h4-8,17-18,21H,9-15H2,1-3H3
InChIKeyLWNXYDKNRVFMAG-UHFFFAOYSA-N
MW301.47 g/mol
LogP4.29
Rot. Bonds6

About N-(3-cyclopropyl-3-phenylbutyl)-2,2-dimethyloxan-4-amine

N-(3-cyclopropyl-3-phenylbutyl)-2,2-dimethyloxan-4-amine (PubChem CID 42654190) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is N-(3-cyclopropyl-3-phenylbutyl)-2,2-dimethyloxan-4-amine.

Molecular Properties

Compound NameN-(3-cyclopropyl-3-phenylbutyl)-2,2-dimethyloxan-4-amine
PubChem CID42654190
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC NameN-(3-cyclopropyl-3-phenylbutyl)-2,2-dimethyloxan-4-amine
SMILESCC1(C)CC(NCCC(C)(c2ccccc2)C2CC2)CCO1
InChIInChI=1S/C20H31NO/c1-19(2)15-18(11-14-22-19)21-13-12-20(3,17-9-10-17)16-7-5-4-6-8-16/h4-8,17-18,21H,9-15H2,1-3H3
InChIKeyLWNXYDKNRVFMAG-UHFFFAOYSA-N
XLogP4.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropyl-3-phenylbutyl)-2,2-dimethyloxan-4-amine?
The IUPAC name of N-(3-cyclopropyl-3-phenylbutyl)-2,2-dimethyloxan-4-amine (CID 42654190) is N-(3-cyclopropyl-3-phenylbutyl)-2,2-dimethyloxan-4-amine.
What is the SMILES notation for N-(3-cyclopropyl-3-phenylbutyl)-2,2-dimethyloxan-4-amine?
The canonical SMILES for N-(3-cyclopropyl-3-phenylbutyl)-2,2-dimethyloxan-4-amine is CC1(C)CC(NCCC(C)(c2ccccc2)C2CC2)CCO1.
What is the InChIKey of N-(3-cyclopropyl-3-phenylbutyl)-2,2-dimethyloxan-4-amine?
The InChIKey is LWNXYDKNRVFMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO/c1-19(2)15-18(11-14-22-19)21-13-12-20(3,17-9-10-17)16-7-5-4-6-8-16/h4-8,17-18,21H,9-15H2,1-3H3.
What are the key properties of N-(3-cyclopropyl-3-phenylbutyl)-2,2-dimethyloxan-4-amine?
N-(3-cyclopropyl-3-phenylbutyl)-2,2-dimethyloxan-4-amine has a molecular weight of 301.47 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopropyl-3-phenylbutyl)-2,2-dimethyloxan-4-amine is sourced from PubChem (CID 42654190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).