N-(4-methylcyclohexa-1,3-dien-1-yl)oxolan-3-amine

C11H17NO — CID 139317312

IUPACN-(4-methylcyclohexa-1,3-dien-1-yl)oxolan-3-amine
SMILESCC1=CC=C(NC2CCOC2)CC1
InChIInChI=1S/C11H17NO/c1-9-2-4-10(5-3-9)12-11-6-7-13-8-11/h2,4,11-12H,3,5-8H2,1H3
InChIKeyMHBANIGECMUUQC-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.99
Rot. Bonds2

About N-(4-methylcyclohexa-1,3-dien-1-yl)oxolan-3-amine

N-(4-methylcyclohexa-1,3-dien-1-yl)oxolan-3-amine (PubChem CID 139317312) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is N-(4-methylcyclohexa-1,3-dien-1-yl)oxolan-3-amine.

Molecular Properties

Compound NameN-(4-methylcyclohexa-1,3-dien-1-yl)oxolan-3-amine
PubChem CID139317312
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC NameN-(4-methylcyclohexa-1,3-dien-1-yl)oxolan-3-amine
SMILESCC1=CC=C(NC2CCOC2)CC1
InChIInChI=1S/C11H17NO/c1-9-2-4-10(5-3-9)12-11-6-7-13-8-11/h2,4,11-12H,3,5-8H2,1H3
InChIKeyMHBANIGECMUUQC-UHFFFAOYSA-N
XLogP1.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexa-1,3-dien-1-yl)oxolan-3-amine?
The IUPAC name of N-(4-methylcyclohexa-1,3-dien-1-yl)oxolan-3-amine (CID 139317312) is N-(4-methylcyclohexa-1,3-dien-1-yl)oxolan-3-amine.
What is the SMILES notation for N-(4-methylcyclohexa-1,3-dien-1-yl)oxolan-3-amine?
The canonical SMILES for N-(4-methylcyclohexa-1,3-dien-1-yl)oxolan-3-amine is CC1=CC=C(NC2CCOC2)CC1.
What is the InChIKey of N-(4-methylcyclohexa-1,3-dien-1-yl)oxolan-3-amine?
The InChIKey is MHBANIGECMUUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-9-2-4-10(5-3-9)12-11-6-7-13-8-11/h2,4,11-12H,3,5-8H2,1H3.
What are the key properties of N-(4-methylcyclohexa-1,3-dien-1-yl)oxolan-3-amine?
N-(4-methylcyclohexa-1,3-dien-1-yl)oxolan-3-amine has a molecular weight of 179.26 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexa-1,3-dien-1-yl)oxolan-3-amine is sourced from PubChem (CID 139317312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).