N-benzyl-2-(2,2-dimethyl-4-phenyloxan-4-yl)ethanamine

C22H29NO — CID 2877793

IUPACN-benzyl-2-(2,2-dimethyl-4-phenyloxan-4-yl)ethanamine
SMILESCC1(C)CC(CCNCc2ccccc2)(c2ccccc2)CCO1
InChIInChI=1S/C22H29NO/c1-21(2)18-22(14-16-24-21,20-11-7-4-8-12-20)13-15-23-17-19-9-5-3-6-10-19/h3-12,23H,13-18H2,1-2H3
InChIKeyARZGTTMMEJDPHG-UHFFFAOYSA-N
MW323.48 g/mol
LogP4.69
Rot. Bonds6

About N-benzyl-2-(2,2-dimethyl-4-phenyloxan-4-yl)ethanamine

N-benzyl-2-(2,2-dimethyl-4-phenyloxan-4-yl)ethanamine (PubChem CID 2877793) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is N-benzyl-2-(2,2-dimethyl-4-phenyloxan-4-yl)ethanamine.

Molecular Properties

Compound NameN-benzyl-2-(2,2-dimethyl-4-phenyloxan-4-yl)ethanamine
PubChem CID2877793
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC NameN-benzyl-2-(2,2-dimethyl-4-phenyloxan-4-yl)ethanamine
SMILESCC1(C)CC(CCNCc2ccccc2)(c2ccccc2)CCO1
InChIInChI=1S/C22H29NO/c1-21(2)18-22(14-16-24-21,20-11-7-4-8-12-20)13-15-23-17-19-9-5-3-6-10-19/h3-12,23H,13-18H2,1-2H3
InChIKeyARZGTTMMEJDPHG-UHFFFAOYSA-N
XLogP4.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Icmt-IN-7
CID 53388523
benzyl({2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl})amine
CID 68314305
N-benzyl-2-[(9S)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 68314306
N-benzyl-2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]ethanamine
CID 72711948
N-benzyl-2-[9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72711950
N-benzyl-2-[4-(4-fluorophenyl)-1-oxaspiro[5.5]undecan-4-yl]ethanamine
CID 72711952
(1R)-N-[2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-phenylethanamine
CID 72711954
(1S)-N-[2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-phenylethanamine
CID 72712149
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
CID 53387230
Icmt-IN-39
CID 53387232
Icmt-IN-40
CID 53387388
Icmt-IN-42
CID 53387390

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2,2-dimethyl-4-phenyloxan-4-yl)ethanamine?
The IUPAC name of N-benzyl-2-(2,2-dimethyl-4-phenyloxan-4-yl)ethanamine (CID 2877793) is N-benzyl-2-(2,2-dimethyl-4-phenyloxan-4-yl)ethanamine.
What is the SMILES notation for N-benzyl-2-(2,2-dimethyl-4-phenyloxan-4-yl)ethanamine?
The canonical SMILES for N-benzyl-2-(2,2-dimethyl-4-phenyloxan-4-yl)ethanamine is CC1(C)CC(CCNCc2ccccc2)(c2ccccc2)CCO1.
What is the InChIKey of N-benzyl-2-(2,2-dimethyl-4-phenyloxan-4-yl)ethanamine?
The InChIKey is ARZGTTMMEJDPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO/c1-21(2)18-22(14-16-24-21,20-11-7-4-8-12-20)13-15-23-17-19-9-5-3-6-10-19/h3-12,23H,13-18H2,1-2H3.
What are the key properties of N-benzyl-2-(2,2-dimethyl-4-phenyloxan-4-yl)ethanamine?
N-benzyl-2-(2,2-dimethyl-4-phenyloxan-4-yl)ethanamine has a molecular weight of 323.48 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2,2-dimethyl-4-phenyloxan-4-yl)ethanamine is sourced from PubChem (CID 2877793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).