N-benzyl-N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine

C24H33NO — CID 134259562

IUPACN-benzyl-N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
SMILESCc1cccc(O[C@@H]2CCC[C@H](C(C)CN(C)Cc3ccccc3)C2)c1
InChIInChI=1S/C24H33NO/c1-19-9-7-13-23(15-19)26-24-14-8-12-22(16-24)20(2)17-25(3)18-21-10-5-4-6-11-21/h4-7,9-11,13,15,20,22,24H,8,12,14,16-18H2,1-3H3/t20?,22-,24+/m0/s1
InChIKeyMGCORXHQGKJFSD-GBGBMPJPSA-N
MW351.53 g/mol
LogP5.70
Rot. Bonds7

About N-benzyl-N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine

N-benzyl-N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine (PubChem CID 134259562) has the molecular formula C24H33NO and a molecular weight of 351.53 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
PubChem CID134259562
Molecular FormulaC24H33NO
Molecular Weight351.53 g/mol
Exact Mass351.26
IUPAC NameN-benzyl-N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
SMILESCc1cccc(O[C@@H]2CCC[C@H](C(C)CN(C)Cc3ccccc3)C2)c1
InChIInChI=1S/C24H33NO/c1-19-9-7-13-23(15-19)26-24-14-8-12-22(16-24)20(2)17-25(3)18-21-10-5-4-6-11-21/h4-7,9-11,13,15,20,22,24H,8,12,14,16-18H2,1-3H3/t20?,22-,24+/m0/s1
InChIKeyMGCORXHQGKJFSD-GBGBMPJPSA-N
XLogP5.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[methyl-[2-[3-(3-methylphenoxy)cyclohexyl]propyl]amino]methyl]phenol
CID 146262342
bis(N-methyl-2-[3-(3-methylphenoxy)cyclohexyl]-N-[(4-methylphenyl)methyl]propan-1-amine);3-[[methyl-[2-[3-(3-methylphenoxy)cyclohexyl]propyl]amino]methyl]phenol;2-[3-(3-methylphenoxy)cyclohexyl]-N-[(4-methylphenyl)methyl]propan-1-amine;2-[[2-[3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol
CID 159181687
N-[(3-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
CID 134248679
2-[[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol
CID 134248685
2-[[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propylamino]methyl]phenol
CID 134259560
2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 134248673
N-[(4-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
CID 134248722
N-[(2-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
CID 134248694
N-[(2-chlorophenyl)methyl]-2-[3-(3-methylphenoxy)cyclohexyl]propan-1-amine
CID 134248693
N-[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propyl]pyridin-4-amine
CID 134248703
N-[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propyl]pyridin-4-amine
CID 134259557
(3-methylphenoxy)cyclononane
CID 145391482

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine?
The IUPAC name of N-benzyl-N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine (CID 134259562) is N-benzyl-N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine.
What is the SMILES notation for N-benzyl-N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine?
The canonical SMILES for N-benzyl-N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine is Cc1cccc(O[C@@H]2CCC[C@H](C(C)CN(C)Cc3ccccc3)C2)c1.
What is the InChIKey of N-benzyl-N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine?
The InChIKey is MGCORXHQGKJFSD-GBGBMPJPSA-N. The full InChI is InChI=1S/C24H33NO/c1-19-9-7-13-23(15-19)26-24-14-8-12-22(16-24)20(2)17-25(3)18-21-10-5-4-6-11-21/h4-7,9-11,13,15,20,22,24H,8,12,14,16-18H2,1-3H3/t20?,22-,24+/m0/s1.
What are the key properties of N-benzyl-N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine?
N-benzyl-N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine has a molecular weight of 351.53 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine is sourced from PubChem (CID 134259562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).