2,2-dimethyl-N-(oxan-4-ylmethyl)-3-pentylcyclopropan-1-amine

C16H31NO — CID 126595479

IUPAC2,2-dimethyl-N-(oxan-4-ylmethyl)-3-pentylcyclopropan-1-amine
SMILESCCCCCC1C(NCC2CCOCC2)C1(C)C
InChIInChI=1S/C16H31NO/c1-4-5-6-7-14-15(16(14,2)3)17-12-13-8-10-18-11-9-13/h13-15,17H,4-12H2,1-3H3
InChIKeyYFXCLYPFIGHUMO-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.61
Rot. Bonds7

About 2,2-dimethyl-N-(oxan-4-ylmethyl)-3-pentylcyclopropan-1-amine

2,2-dimethyl-N-(oxan-4-ylmethyl)-3-pentylcyclopropan-1-amine (PubChem CID 126595479) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 2,2-dimethyl-N-(oxan-4-ylmethyl)-3-pentylcyclopropan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-(oxan-4-ylmethyl)-3-pentylcyclopropan-1-amine
PubChem CID126595479
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name2,2-dimethyl-N-(oxan-4-ylmethyl)-3-pentylcyclopropan-1-amine
SMILESCCCCCC1C(NCC2CCOCC2)C1(C)C
InChIInChI=1S/C16H31NO/c1-4-5-6-7-14-15(16(14,2)3)17-12-13-8-10-18-11-9-13/h13-15,17H,4-12H2,1-3H3
InChIKeyYFXCLYPFIGHUMO-UHFFFAOYSA-N
XLogP3.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.61
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 2,2-dimethyl-N-(oxan-4-ylmethyl)-3-pentylcyclopropan-1-amine?
The IUPAC name of 2,2-dimethyl-N-(oxan-4-ylmethyl)-3-pentylcyclopropan-1-amine (CID 126595479) is 2,2-dimethyl-N-(oxan-4-ylmethyl)-3-pentylcyclopropan-1-amine.
What is the SMILES notation for 2,2-dimethyl-N-(oxan-4-ylmethyl)-3-pentylcyclopropan-1-amine?
The canonical SMILES for 2,2-dimethyl-N-(oxan-4-ylmethyl)-3-pentylcyclopropan-1-amine is CCCCCC1C(NCC2CCOCC2)C1(C)C.
What is the InChIKey of 2,2-dimethyl-N-(oxan-4-ylmethyl)-3-pentylcyclopropan-1-amine?
The InChIKey is YFXCLYPFIGHUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-4-5-6-7-14-15(16(14,2)3)17-12-13-8-10-18-11-9-13/h13-15,17H,4-12H2,1-3H3.
What are the key properties of 2,2-dimethyl-N-(oxan-4-ylmethyl)-3-pentylcyclopropan-1-amine?
2,2-dimethyl-N-(oxan-4-ylmethyl)-3-pentylcyclopropan-1-amine has a molecular weight of 253.43 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(oxan-4-ylmethyl)-3-pentylcyclopropan-1-amine is sourced from PubChem (CID 126595479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).