N,N-dimethyl-4-[4-(3-methyloxetan-3-yl)phenyl]butan-1-amine

C16H25NO — CID 46889754

IUPACN,N-dimethyl-4-[4-(3-methyloxetan-3-yl)phenyl]butan-1-amine
SMILESCN(C)CCCCc1ccc(C2(C)COC2)cc1
InChIInChI=1S/C16H25NO/c1-16(12-18-13-16)15-9-7-14(8-10-15)6-4-5-11-17(2)3/h7-10H,4-6,11-13H2,1-3H3
InChIKeyCTIACGJEVAASBD-UHFFFAOYSA-N
MW247.38 g/mol
LogP2.86
Rot. Bonds6

About N,N-dimethyl-4-[4-(3-methyloxetan-3-yl)phenyl]butan-1-amine

N,N-dimethyl-4-[4-(3-methyloxetan-3-yl)phenyl]butan-1-amine (PubChem CID 46889754) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-(3-methyloxetan-3-yl)phenyl]butan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-4-[4-(3-methyloxetan-3-yl)phenyl]butan-1-amine
PubChem CID46889754
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC NameN,N-dimethyl-4-[4-(3-methyloxetan-3-yl)phenyl]butan-1-amine
SMILESCN(C)CCCCc1ccc(C2(C)COC2)cc1
InChIInChI=1S/C16H25NO/c1-16(12-18-13-16)15-9-7-14(8-10-15)6-4-5-11-17(2)3/h7-10H,4-6,11-13H2,1-3H3
InChIKeyCTIACGJEVAASBD-UHFFFAOYSA-N
XLogP2.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[4-(3-methyloxetan-3-yl)phenyl]butan-1-amine?
The IUPAC name of N,N-dimethyl-4-[4-(3-methyloxetan-3-yl)phenyl]butan-1-amine (CID 46889754) is N,N-dimethyl-4-[4-(3-methyloxetan-3-yl)phenyl]butan-1-amine.
What is the SMILES notation for N,N-dimethyl-4-[4-(3-methyloxetan-3-yl)phenyl]butan-1-amine?
The canonical SMILES for N,N-dimethyl-4-[4-(3-methyloxetan-3-yl)phenyl]butan-1-amine is CN(C)CCCCc1ccc(C2(C)COC2)cc1.
What is the InChIKey of N,N-dimethyl-4-[4-(3-methyloxetan-3-yl)phenyl]butan-1-amine?
The InChIKey is CTIACGJEVAASBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-16(12-18-13-16)15-9-7-14(8-10-15)6-4-5-11-17(2)3/h7-10H,4-6,11-13H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[4-(3-methyloxetan-3-yl)phenyl]butan-1-amine?
N,N-dimethyl-4-[4-(3-methyloxetan-3-yl)phenyl]butan-1-amine has a molecular weight of 247.38 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-(3-methyloxetan-3-yl)phenyl]butan-1-amine is sourced from PubChem (CID 46889754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).