N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-methylaniline

C13H17NO — CID 115742737

IUPACN-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-methylaniline
SMILESCc1ccccc1NCC1=CCCOC1
InChIInChI=1S/C13H17NO/c1-11-5-2-3-7-13(11)14-9-12-6-4-8-15-10-12/h2-3,5-7,14H,4,8-10H2,1H3
InChIKeyGQVLSAKMZHHOIL-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.75
Rot. Bonds3

About N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-methylaniline

N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-methylaniline (PubChem CID 115742737) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-methylaniline.

Molecular Properties

Compound NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-methylaniline
PubChem CID115742737
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-methylaniline
SMILESCc1ccccc1NCC1=CCCOC1
InChIInChI=1S/C13H17NO/c1-11-5-2-3-7-13(11)14-9-12-6-4-8-15-10-12/h2-3,5-7,14H,4,8-10H2,1H3
InChIKeyGQVLSAKMZHHOIL-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2,4-dimethylaniline
CID 115741866
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-6-fluoropyridin-2-amine
CID 130747863
2-[(2-methylanilino)methyl]phenol
CID 3240149
2-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 28619767
2-(2-methylanilino)acetonitrile
CID 28018
N-[(2,3-dimethylphenyl)methyl]-2-methylaniline
CID 54944772
CID 175798397
CID 175798397
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine
CID 115742022
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 28585976
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-thiophen-2-ylpropan-2-amine
CID 115741814
2-methyl-N-(naphthalen-1-ylmethyl)aniline
CID 28524236
3-(2-methylanilino)propan-1-ol
CID 18005925

Frequently Asked Questions

What is the IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-methylaniline?
The IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-methylaniline (CID 115742737) is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-methylaniline.
What is the SMILES notation for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-methylaniline?
The canonical SMILES for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-methylaniline is Cc1ccccc1NCC1=CCCOC1.
What is the InChIKey of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-methylaniline?
The InChIKey is GQVLSAKMZHHOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-11-5-2-3-7-13(11)14-9-12-6-4-8-15-10-12/h2-3,5-7,14H,4,8-10H2,1H3.
What are the key properties of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-methylaniline?
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-methylaniline has a molecular weight of 203.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-methylaniline is sourced from PubChem (CID 115742737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).