N-[[4-(3-propan-2-ylazetidin-1-yl)phenyl]methyl]propan-1-amine

C16H26N2 — CID 106913300

IUPACN-[[4-(3-propan-2-ylazetidin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CC(C(C)C)C2)cc1
InChIInChI=1S/C16H26N2/c1-4-9-17-10-14-5-7-16(8-6-14)18-11-15(12-18)13(2)3/h5-8,13,15,17H,4,9-12H2,1-3H3
InChIKeyXTZKFMLNKLBSPF-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.28
Rot. Bonds6

About N-[[4-(3-propan-2-ylazetidin-1-yl)phenyl]methyl]propan-1-amine

N-[[4-(3-propan-2-ylazetidin-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 106913300) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is N-[[4-(3-propan-2-ylazetidin-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(3-propan-2-ylazetidin-1-yl)phenyl]methyl]propan-1-amine
PubChem CID106913300
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC NameN-[[4-(3-propan-2-ylazetidin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CC(C(C)C)C2)cc1
InChIInChI=1S/C16H26N2/c1-4-9-17-10-14-5-7-16(8-6-14)18-11-15(12-18)13(2)3/h5-8,13,15,17H,4,9-12H2,1-3H3
InChIKeyXTZKFMLNKLBSPF-UHFFFAOYSA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.28
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-[[4-(3-propylazetidin-1-yl)phenyl]methyl]propan-1-amine
CID 106913306
1-[4-(ethylaminomethyl)phenyl]pyrrolidine-3,4-diol
CID 106670405
N-[[4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 64597384
1-[1-[4-[(2-methoxyethylamino)methyl]phenyl]pyrrolidin-3-yl]ethanol
CID 115965705
N-[[4-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methyl]propan-1-amine
CID 102744838
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-(2-methylazetidin-1-yl)phenyl]methyl]propan-1-amine
CID 106913287
N-[[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 63888318
N-[[4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine
CID 61419465
N-[(4-pyrrol-1-ylphenyl)methyl]propan-1-amine
CID 106913309
N-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine
CID 43280829
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]pentan-1-amine
CID 54913869

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-propan-2-ylazetidin-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(3-propan-2-ylazetidin-1-yl)phenyl]methyl]propan-1-amine (CID 106913300) is N-[[4-(3-propan-2-ylazetidin-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(3-propan-2-ylazetidin-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(3-propan-2-ylazetidin-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(N2CC(C(C)C)C2)cc1.
What is the InChIKey of N-[[4-(3-propan-2-ylazetidin-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is XTZKFMLNKLBSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-4-9-17-10-14-5-7-16(8-6-14)18-11-15(12-18)13(2)3/h5-8,13,15,17H,4,9-12H2,1-3H3.
What are the key properties of N-[[4-(3-propan-2-ylazetidin-1-yl)phenyl]methyl]propan-1-amine?
N-[[4-(3-propan-2-ylazetidin-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 246.40 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-propan-2-ylazetidin-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 106913300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).