N-[[4-(2-methylazetidin-1-yl)phenyl]methyl]propan-1-amine

C14H22N2 — CID 106913287

IUPACN-[[4-(2-methylazetidin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCC2C)cc1
InChIInChI=1S/C14H22N2/c1-3-9-15-11-13-4-6-14(7-5-13)16-10-8-12(16)2/h4-7,12,15H,3,8-11H2,1-2H3
InChIKeyVFKLEBOCMKLUSH-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.78
Rot. Bonds5

About N-[[4-(2-methylazetidin-1-yl)phenyl]methyl]propan-1-amine

N-[[4-(2-methylazetidin-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 106913287) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is N-[[4-(2-methylazetidin-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(2-methylazetidin-1-yl)phenyl]methyl]propan-1-amine
PubChem CID106913287
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC NameN-[[4-(2-methylazetidin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCC2C)cc1
InChIInChI=1S/C14H22N2/c1-3-9-15-11-13-4-6-14(7-5-13)16-10-8-12(16)2/h4-7,12,15H,3,8-11H2,1-2H3
InChIKeyVFKLEBOCMKLUSH-UHFFFAOYSA-N
XLogP2.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(2-methylazetidin-1-yl)phenyl]ethyl]propan-1-amine
CID 79687163
N-[[4-(3-propylazetidin-1-yl)phenyl]methyl]propan-1-amine
CID 106913306
N-[[4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 64597384
N-[(4-pyrrol-1-ylphenyl)methyl]propan-1-amine
CID 106913309
N-[[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]propan-1-amine
CID 79942869
N-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine
CID 43280829
N-[[4-(3-propan-2-ylazetidin-1-yl)phenyl]methyl]propan-1-amine
CID 106913300
N-[(4-ethylphenyl)methyl]propan-1-amine
CID 4716655
4-(2-methylazetidin-1-yl)benzaldehyde
CID 106913616
4-[4-(propylaminomethyl)phenyl]morpholine-3-carboxamide
CID 83096329
5-[(dimethylamino)methyl]-1-[4-(propylaminomethyl)phenyl]pyrrolidin-3-ol
CID 66056828
1-[4-(propylaminomethyl)phenyl]pyrrolidin-2-one
CID 28658925

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylazetidin-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(2-methylazetidin-1-yl)phenyl]methyl]propan-1-amine (CID 106913287) is N-[[4-(2-methylazetidin-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(2-methylazetidin-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(2-methylazetidin-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(N2CCC2C)cc1.
What is the InChIKey of N-[[4-(2-methylazetidin-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is VFKLEBOCMKLUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-3-9-15-11-13-4-6-14(7-5-13)16-10-8-12(16)2/h4-7,12,15H,3,8-11H2,1-2H3.
What are the key properties of N-[[4-(2-methylazetidin-1-yl)phenyl]methyl]propan-1-amine?
N-[[4-(2-methylazetidin-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 218.34 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylazetidin-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 106913287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).