N-[(4-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine

C23H30ClNO — CID 134248722

IUPACN-[(4-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
SMILESCc1cccc(O[C@@H]2CCC[C@H](C(C)CNCc3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C23H30ClNO/c1-17-5-3-7-22(13-17)26-23-8-4-6-20(14-23)18(2)15-25-16-19-9-11-21(24)12-10-19/h3,5,7,9-13,18,20,23,25H,4,6,8,14-16H2,1-2H3/t18?,20-,23+/m0/s1
InChIKeyBHVUNMBRIYIDSQ-KTCLZCMPSA-N
MW371.95 g/mol
LogP6.01
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine

N-[(4-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine (PubChem CID 134248722) has the molecular formula C23H30ClNO and a molecular weight of 371.95 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
PubChem CID134248722
Molecular FormulaC23H30ClNO
Molecular Weight371.95 g/mol
Exact Mass371.20
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
SMILESCc1cccc(O[C@@H]2CCC[C@H](C(C)CNCc3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C23H30ClNO/c1-17-5-3-7-22(13-17)26-23-8-4-6-20(14-23)18(2)15-25-16-19-9-11-21(24)12-10-19/h3,5,7,9-13,18,20,23,25H,4,6,8,14-16H2,1-2H3/t18?,20-,23+/m0/s1
InChIKeyBHVUNMBRIYIDSQ-KTCLZCMPSA-N
XLogP6.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.95
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
CID 134248679
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
2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 134248673
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
N-(3H-benzimidazol-5-ylmethyl)-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
CID 134248687
4-ethylpyridine;methane;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propanal;2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]-N-(pyridin-4-ylmethyl)propan-1-amine;tetrakis(propan-2-ol);titanium
CID 158541404
N-[2-[(3R)-3-(3-methylphenoxy)cyclohexyl]propyl]pyridin-4-amine
CID 134259557
N-[2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propyl]pyridin-4-amine
CID 134248703
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-benzyl-N-methyl-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
CID 134259562

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine (CID 134248722) is N-[(4-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine is Cc1cccc(O[C@@H]2CCC[C@H](C(C)CNCc3ccc(Cl)cc3)C2)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine?
The InChIKey is BHVUNMBRIYIDSQ-KTCLZCMPSA-N. The full InChI is InChI=1S/C23H30ClNO/c1-17-5-3-7-22(13-17)26-23-8-4-6-20(14-23)18(2)15-25-16-19-9-11-21(24)12-10-19/h3,5,7,9-13,18,20,23,25H,4,6,8,14-16H2,1-2H3/t18?,20-,23+/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine?
N-[(4-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine has a molecular weight of 371.95 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine is sourced from PubChem (CID 134248722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).