N-[1-[4-(3-tert-butylazetidin-1-yl)phenyl]ethyl]propan-1-amine

C18H30N2 — CID 79686737

IUPACN-[1-[4-(3-tert-butylazetidin-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(N2CC(C(C)(C)C)C2)cc1
InChIInChI=1S/C18H30N2/c1-6-11-19-14(2)15-7-9-17(10-8-15)20-12-16(13-20)18(3,4)5/h7-10,14,16,19H,6,11-13H2,1-5H3
InChIKeyKLXPSFLZWKQIFD-UHFFFAOYSA-N
MW274.45 g/mol
LogP4.23
Rot. Bonds5

About N-[1-[4-(3-tert-butylazetidin-1-yl)phenyl]ethyl]propan-1-amine

N-[1-[4-(3-tert-butylazetidin-1-yl)phenyl]ethyl]propan-1-amine (PubChem CID 79686737) has the molecular formula C18H30N2 and a molecular weight of 274.45 g/mol. Its IUPAC name is N-[1-[4-(3-tert-butylazetidin-1-yl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[4-(3-tert-butylazetidin-1-yl)phenyl]ethyl]propan-1-amine
PubChem CID79686737
Molecular FormulaC18H30N2
Molecular Weight274.45 g/mol
Exact Mass274.24
IUPAC NameN-[1-[4-(3-tert-butylazetidin-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(N2CC(C(C)(C)C)C2)cc1
InChIInChI=1S/C18H30N2/c1-6-11-19-14(2)15-7-9-17(10-8-15)20-12-16(13-20)18(3,4)5/h7-10,14,16,19H,6,11-13H2,1-5H3
InChIKeyKLXPSFLZWKQIFD-UHFFFAOYSA-N
XLogP4.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.23
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'}

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Related Compounds

N-[1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]propan-1-amine
CID 43585360
1-[4-(4-tert-butylpiperidin-1-yl)phenyl]-N-ethylethanamine
CID 63532857
N-[1-[4-(4,4-dimethylpiperidin-1-yl)phenyl]ethyl]propan-1-amine
CID 62936571
N-[1-[4-(2-ethylmorpholin-4-yl)phenyl]ethyl]propan-1-amine
CID 43562789
2-[1-[4-[1-(propylamino)ethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 114798062
N-[1-[4-(4-ethyl-4-methylpiperidin-1-yl)phenyl]ethyl]propan-1-amine
CID 63533758
N-[1-[4-(2-methylazetidin-1-yl)phenyl]ethyl]propan-1-amine
CID 79687163
N-[1-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)phenyl]ethyl]propan-1-amine
CID 63015016
1-[2-chloro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol
CID 106670009
1-[2-fluoro-4-[1-(propylamino)ethyl]phenyl]pyrrolidine-3,4-diol
CID 106669966
N-[1-(4-ethylphenyl)ethyl]propan-1-amine
CID 43185208
N-[1-(4-propylphenyl)ethyl]propan-1-amine
CID 43185206

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-tert-butylazetidin-1-yl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[4-(3-tert-butylazetidin-1-yl)phenyl]ethyl]propan-1-amine (CID 79686737) is N-[1-[4-(3-tert-butylazetidin-1-yl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[4-(3-tert-butylazetidin-1-yl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[4-(3-tert-butylazetidin-1-yl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(N2CC(C(C)(C)C)C2)cc1.
What is the InChIKey of N-[1-[4-(3-tert-butylazetidin-1-yl)phenyl]ethyl]propan-1-amine?
The InChIKey is KLXPSFLZWKQIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2/c1-6-11-19-14(2)15-7-9-17(10-8-15)20-12-16(13-20)18(3,4)5/h7-10,14,16,19H,6,11-13H2,1-5H3.
What are the key properties of N-[1-[4-(3-tert-butylazetidin-1-yl)phenyl]ethyl]propan-1-amine?
N-[1-[4-(3-tert-butylazetidin-1-yl)phenyl]ethyl]propan-1-amine has a molecular weight of 274.45 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-tert-butylazetidin-1-yl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 79686737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).