N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-methylcycloheptan-1-amine

C16H30N2O — CID 79083472

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-methylcycloheptan-1-amine
SMILESCC1CCCC(NCC2CN3CCCC3CO2)CC1
InChIInChI=1S/C16H30N2O/c1-13-4-2-5-14(8-7-13)17-10-16-11-18-9-3-6-15(18)12-19-16/h13-17H,2-12H2,1H3
InChIKeyPKCZRYMVHKEYQN-UHFFFAOYSA-N
MW266.43 g/mol
LogP2.41
Rot. Bonds3

About N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-methylcycloheptan-1-amine

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-methylcycloheptan-1-amine (PubChem CID 79083472) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-methylcycloheptan-1-amine.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-methylcycloheptan-1-amine
PubChem CID79083472
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-methylcycloheptan-1-amine
SMILESCC1CCCC(NCC2CN3CCCC3CO2)CC1
InChIInChI=1S/C16H30N2O/c1-13-4-2-5-14(8-7-13)17-10-16-11-18-9-3-6-15(18)12-19-16/h13-17H,2-12H2,1H3
InChIKeyPKCZRYMVHKEYQN-UHFFFAOYSA-N
XLogP2.41
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-methylcycloheptan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-methylcycloheptan-1-amine?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-methylcycloheptan-1-amine (CID 79083472) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-methylcycloheptan-1-amine.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-methylcycloheptan-1-amine?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-methylcycloheptan-1-amine is CC1CCCC(NCC2CN3CCCC3CO2)CC1.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-methylcycloheptan-1-amine?
The InChIKey is PKCZRYMVHKEYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-13-4-2-5-14(8-7-13)17-10-16-11-18-9-3-6-15(18)12-19-16/h13-17H,2-12H2,1H3.
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-methylcycloheptan-1-amine?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-methylcycloheptan-1-amine has a molecular weight of 266.43 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-methylcycloheptan-1-amine is sourced from PubChem (CID 79083472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).