3-(azetidin-1-ylmethyl)-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-ethylaniline

C22H29ClN2 — CID 141300823

IUPAC3-(azetidin-1-ylmethyl)-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-ethylaniline
SMILESCCc1ccc(N[C@H](CC)c2ccc(Cl)c(C)c2)cc1CN1CCC1
InChIInChI=1S/C22H29ClN2/c1-4-17-7-9-20(14-19(17)15-25-11-6-12-25)24-22(5-2)18-8-10-21(23)16(3)13-18/h7-10,13-14,22,24H,4-6,11-12,15H2,1-3H3/t22-/m1/s1
InChIKeyVCBIRDNTNJNCRO-JOCHJYFZSA-N
MW356.94 g/mol
LogP5.98
Rot. Bonds7

About 3-(azetidin-1-ylmethyl)-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-ethylaniline

3-(azetidin-1-ylmethyl)-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-ethylaniline (PubChem CID 141300823) has the molecular formula C22H29ClN2 and a molecular weight of 356.94 g/mol. Its IUPAC name is 3-(azetidin-1-ylmethyl)-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-ethylaniline.

Molecular Properties

Compound Name3-(azetidin-1-ylmethyl)-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-ethylaniline
PubChem CID141300823
Molecular FormulaC22H29ClN2
Molecular Weight356.94 g/mol
Exact Mass356.20
IUPAC Name3-(azetidin-1-ylmethyl)-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-ethylaniline
SMILESCCc1ccc(N[C@H](CC)c2ccc(Cl)c(C)c2)cc1CN1CCC1
InChIInChI=1S/C22H29ClN2/c1-4-17-7-9-20(14-19(17)15-25-11-6-12-25)24-22(5-2)18-8-10-21(23)16(3)13-18/h7-10,13-14,22,24H,4-6,11-12,15H2,1-3H3/t22-/m1/s1
InChIKeyVCBIRDNTNJNCRO-JOCHJYFZSA-N
XLogP5.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.94
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 53340674
[(3R)-1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]pyrrolidin-3-yl] hydrogen carbonate
CID 90214724
[1-[[2-chloro-5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]phenyl]methyl]-3-methylazetidin-3-yl] hydrogen carbonate
CID 90214780
N-[1-(3,4-dichlorophenyl)propyl]-4-methylaniline
CID 43765753
3-chloro-N-[1-(4-fluorophenyl)propyl]-4-methylaniline
CID 43104292
N-[1-(4-bromophenyl)propyl]-3-chloro-4-methylaniline
CID 43111547
1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
CID 67329621
2-(azetidin-1-yl)-1-(4-chloro-3-methylphenyl)ethanamine
CID 175078061
1-[[2-chloro-5-[[(1R)-1-(4-chloro-3-methylphenyl)-2-methylpropyl]amino]phenyl]methyl]azetidine-3-carboxylic acid
CID 53339654
1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 53339433
N-[(1R)-1-(3,4-dimethylphenyl)propyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 94014052
2-[[4-[5-[1-(4-chloro-3-methylphenyl)propylamino]-2-fluorophenyl]-2,6-dimethylbenzoyl]-methylamino]propanoic acid
CID 67538180

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-1-ylmethyl)-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-ethylaniline?
The IUPAC name of 3-(azetidin-1-ylmethyl)-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-ethylaniline (CID 141300823) is 3-(azetidin-1-ylmethyl)-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-ethylaniline.
What is the SMILES notation for 3-(azetidin-1-ylmethyl)-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-ethylaniline?
The canonical SMILES for 3-(azetidin-1-ylmethyl)-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-ethylaniline is CCc1ccc(N[C@H](CC)c2ccc(Cl)c(C)c2)cc1CN1CCC1.
What is the InChIKey of 3-(azetidin-1-ylmethyl)-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-ethylaniline?
The InChIKey is VCBIRDNTNJNCRO-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H29ClN2/c1-4-17-7-9-20(14-19(17)15-25-11-6-12-25)24-22(5-2)18-8-10-21(23)16(3)13-18/h7-10,13-14,22,24H,4-6,11-12,15H2,1-3H3/t22-/m1/s1.
What are the key properties of 3-(azetidin-1-ylmethyl)-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-ethylaniline?
3-(azetidin-1-ylmethyl)-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-ethylaniline has a molecular weight of 356.94 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-1-ylmethyl)-N-[(1R)-1-(4-chloro-3-methylphenyl)propyl]-4-ethylaniline is sourced from PubChem (CID 141300823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).