N-[2-(3,6-dihydro-2H-pyran-5-yl)ethyl]-3,3-dimethylbutan-1-amine;molecular hydrogen

C13H27NO — CID 143543963

IUPACN-[2-(3,6-dihydro-2H-pyran-5-yl)ethyl]-3,3-dimethylbutan-1-amine;molecular hydrogen
SMILESCC(C)(C)CCNCCC1=CCCOC1.[H][H]
InChIInChI=1S/C13H25NO.H2/c1-13(2,3)7-9-14-8-6-12-5-4-10-15-11-12;/h5,14H,4,6-11H2,1-3H3;1H
InChIKeyXWTFJGAOJGTNAK-UHFFFAOYSA-N
MW213.36 g/mol
LogP2.99
Rot. Bonds5

About N-[2-(3,6-dihydro-2H-pyran-5-yl)ethyl]-3,3-dimethylbutan-1-amine;molecular hydrogen

N-[2-(3,6-dihydro-2H-pyran-5-yl)ethyl]-3,3-dimethylbutan-1-amine;molecular hydrogen (PubChem CID 143543963) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is N-[2-(3,6-dihydro-2H-pyran-5-yl)ethyl]-3,3-dimethylbutan-1-amine;molecular hydrogen.

Molecular Properties

Compound NameN-[2-(3,6-dihydro-2H-pyran-5-yl)ethyl]-3,3-dimethylbutan-1-amine;molecular hydrogen
PubChem CID143543963
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC NameN-[2-(3,6-dihydro-2H-pyran-5-yl)ethyl]-3,3-dimethylbutan-1-amine;molecular hydrogen
SMILESCC(C)(C)CCNCCC1=CCCOC1.[H][H]
InChIInChI=1S/C13H25NO.H2/c1-13(2,3)7-9-14-8-6-12-5-4-10-15-11-12;/h5,14H,4,6-11H2,1-3H3;1H
InChIKeyXWTFJGAOJGTNAK-UHFFFAOYSA-N
XLogP2.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(3,6-dihydro-2H-pyran-5-yl)ethyl]-3,3-dimethylbutan-1-amine;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(Methoxymethyl)-1,2,3,6-tetrahydropyridine
CID 14442217
1-(3,6-dihydro-2H-pyran-4-yl)-N-methylmethanamine
CID 130900413
4-(Ethoxymethyl)-3,3,5-trimethyl-1,2-dihydropyrrole
CID 144309308
4-(Ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium
CID 163465648
5-ethoxy-4-methyl-N-propylpent-3-en-1-amine
CID 79597967
4-methyl-5-propoxy-N-propylpent-3-en-1-amine
CID 79598097
5-ethoxy-N-ethyl-4-methylpent-3-en-1-amine
CID 79598595
N-ethyl-4-methyl-5-propoxypent-3-en-1-amine
CID 79598725
4-(Ethoxymethyl)-1,2,3,6-tetrahydropyridine
CID 84716253
5-(2-Ethoxyethyl)-1,2,3,6-tetrahydropyridine
CID 84716600
4-(Propan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 84716602
4-(Pentan-2-yloxymethyl)-1,2,3,6-tetrahydropyridine
CID 102982177

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,6-dihydro-2H-pyran-5-yl)ethyl]-3,3-dimethylbutan-1-amine;molecular hydrogen?
The IUPAC name of N-[2-(3,6-dihydro-2H-pyran-5-yl)ethyl]-3,3-dimethylbutan-1-amine;molecular hydrogen (CID 143543963) is N-[2-(3,6-dihydro-2H-pyran-5-yl)ethyl]-3,3-dimethylbutan-1-amine;molecular hydrogen.
What is the SMILES notation for N-[2-(3,6-dihydro-2H-pyran-5-yl)ethyl]-3,3-dimethylbutan-1-amine;molecular hydrogen?
The canonical SMILES for N-[2-(3,6-dihydro-2H-pyran-5-yl)ethyl]-3,3-dimethylbutan-1-amine;molecular hydrogen is CC(C)(C)CCNCCC1=CCCOC1.[H][H].
What is the InChIKey of N-[2-(3,6-dihydro-2H-pyran-5-yl)ethyl]-3,3-dimethylbutan-1-amine;molecular hydrogen?
The InChIKey is XWTFJGAOJGTNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO.H2/c1-13(2,3)7-9-14-8-6-12-5-4-10-15-11-12;/h5,14H,4,6-11H2,1-3H3;1H.
What are the key properties of N-[2-(3,6-dihydro-2H-pyran-5-yl)ethyl]-3,3-dimethylbutan-1-amine;molecular hydrogen?
N-[2-(3,6-dihydro-2H-pyran-5-yl)ethyl]-3,3-dimethylbutan-1-amine;molecular hydrogen has a molecular weight of 213.36 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,6-dihydro-2H-pyran-5-yl)ethyl]-3,3-dimethylbutan-1-amine;molecular hydrogen is sourced from PubChem (CID 143543963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).