N-[1-[3-[(3-tert-butylphenyl)methyl]azetidin-1-yl]ethenyl]propan-1-amine;ethane

C21H36N2 — CID 142041044

IUPACN-[1-[3-[(3-tert-butylphenyl)methyl]azetidin-1-yl]ethenyl]propan-1-amine;ethane
SMILESC=C(NCCC)N1CC(Cc2cccc(C(C)(C)C)c2)C1.CC
InChIInChI=1S/C19H30N2.C2H6/c1-6-10-20-15(2)21-13-17(14-21)11-16-8-7-9-18(12-16)19(3,4)5;1-2/h7-9,12,17,20H,2,6,10-11,13-14H2,1,3-5H3;1-2H3
InChIKeyPXMFSIMAODKIPS-UHFFFAOYSA-N
MW316.53 g/mol
LogP4.96
Rot. Bonds6

About N-[1-[3-[(3-tert-butylphenyl)methyl]azetidin-1-yl]ethenyl]propan-1-amine;ethane

N-[1-[3-[(3-tert-butylphenyl)methyl]azetidin-1-yl]ethenyl]propan-1-amine;ethane (PubChem CID 142041044) has the molecular formula C21H36N2 and a molecular weight of 316.53 g/mol. Its IUPAC name is N-[1-[3-[(3-tert-butylphenyl)methyl]azetidin-1-yl]ethenyl]propan-1-amine;ethane.

Molecular Properties

Compound NameN-[1-[3-[(3-tert-butylphenyl)methyl]azetidin-1-yl]ethenyl]propan-1-amine;ethane
PubChem CID142041044
Molecular FormulaC21H36N2
Molecular Weight316.53 g/mol
Exact Mass316.29
IUPAC NameN-[1-[3-[(3-tert-butylphenyl)methyl]azetidin-1-yl]ethenyl]propan-1-amine;ethane
SMILESC=C(NCCC)N1CC(Cc2cccc(C(C)(C)C)c2)C1.CC
InChIInChI=1S/C19H30N2.C2H6/c1-6-10-20-15(2)21-13-17(14-21)11-16-8-7-9-18(12-16)19(3,4)5;1-2/h7-9,12,17,20H,2,6,10-11,13-14H2,1,3-5H3;1-2H3
InChIKeyPXMFSIMAODKIPS-UHFFFAOYSA-N
XLogP4.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[1-[3-[(3-tert-butylphenyl)methyl]azetidin-1-yl]ethenyl]propan-1-amine;ethane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(3-tert-butylphenyl)methyl]azetidin-1-yl]ethenyl]propan-1-amine;ethane?
The IUPAC name of N-[1-[3-[(3-tert-butylphenyl)methyl]azetidin-1-yl]ethenyl]propan-1-amine;ethane (CID 142041044) is N-[1-[3-[(3-tert-butylphenyl)methyl]azetidin-1-yl]ethenyl]propan-1-amine;ethane.
What is the SMILES notation for N-[1-[3-[(3-tert-butylphenyl)methyl]azetidin-1-yl]ethenyl]propan-1-amine;ethane?
The canonical SMILES for N-[1-[3-[(3-tert-butylphenyl)methyl]azetidin-1-yl]ethenyl]propan-1-amine;ethane is C=C(NCCC)N1CC(Cc2cccc(C(C)(C)C)c2)C1.CC.
What is the InChIKey of N-[1-[3-[(3-tert-butylphenyl)methyl]azetidin-1-yl]ethenyl]propan-1-amine;ethane?
The InChIKey is PXMFSIMAODKIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2.C2H6/c1-6-10-20-15(2)21-13-17(14-21)11-16-8-7-9-18(12-16)19(3,4)5;1-2/h7-9,12,17,20H,2,6,10-11,13-14H2,1,3-5H3;1-2H3.
What are the key properties of N-[1-[3-[(3-tert-butylphenyl)methyl]azetidin-1-yl]ethenyl]propan-1-amine;ethane?
N-[1-[3-[(3-tert-butylphenyl)methyl]azetidin-1-yl]ethenyl]propan-1-amine;ethane has a molecular weight of 316.53 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(3-tert-butylphenyl)methyl]azetidin-1-yl]ethenyl]propan-1-amine;ethane is sourced from PubChem (CID 142041044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).