(2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-methylbutan-2-amine

C25H28ClNO — CID 51341320

IUPAC(2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-methylbutan-2-amine
SMILESCc1ccc(C(OC[C@@H](N)C(C)C)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C25H28ClNO/c1-18(2)24(27)17-28-25(20-9-5-4-6-10-20,21-15-13-19(3)14-16-21)22-11-7-8-12-23(22)26/h4-16,18,24H,17,27H2,1-3H3/t24-,25?/m1/s1
InChIKeyJCYWGJJCQHADCW-IKOFQBKESA-N
MW393.96 g/mol
LogP5.94
Rot. Bonds7

About (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-methylbutan-2-amine

(2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-methylbutan-2-amine (PubChem CID 51341320) has the molecular formula C25H28ClNO and a molecular weight of 393.96 g/mol. Its IUPAC name is (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-methylbutan-2-amine
PubChem CID51341320
Molecular FormulaC25H28ClNO
Molecular Weight393.96 g/mol
Exact Mass393.19
IUPAC Name(2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-methylbutan-2-amine
SMILESCc1ccc(C(OC[C@@H](N)C(C)C)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C25H28ClNO/c1-18(2)24(27)17-28-25(20-9-5-4-6-10-20,21-15-13-19(3)14-16-21)22-11-7-8-12-23(22)26/h4-16,18,24H,17,27H2,1-3H3/t24-,25?/m1/s1
InChIKeyJCYWGJJCQHADCW-IKOFQBKESA-N
XLogP5.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.96
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopropanoate
CID 21037585
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-amino-3-[(2-chlorophenyl)-diphenylmethyl]sulfanylpropanoate
CID 51341078
9H-fluoren-9-ylmethyl N-[(2R,3R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-[(2-methylpropan-2-yl)oxy]butan-2-yl]carbamate
CID 51341321
5-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-aminopentanedioate
CID 51341083
1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane
CID 162076373
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 51341091
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 51341278
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate
CID 59409015
1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate
CID 164960010
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-aminobenzoate
CID 51341065
3-amino-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 135215394
tert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate
CID 153492232

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-methylbutan-2-amine?
The IUPAC name of (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-methylbutan-2-amine (CID 51341320) is (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-methylbutan-2-amine.
What is the SMILES notation for (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-methylbutan-2-amine?
The canonical SMILES for (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-methylbutan-2-amine is Cc1ccc(C(OC[C@@H](N)C(C)C)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-methylbutan-2-amine?
The InChIKey is JCYWGJJCQHADCW-IKOFQBKESA-N. The full InChI is InChI=1S/C25H28ClNO/c1-18(2)24(27)17-28-25(20-9-5-4-6-10-20,21-15-13-19(3)14-16-21)22-11-7-8-12-23(22)26/h4-16,18,24H,17,27H2,1-3H3/t24-,25?/m1/s1.
What are the key properties of (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-methylbutan-2-amine?
(2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-methylbutan-2-amine has a molecular weight of 393.96 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-3-methylbutan-2-amine is sourced from PubChem (CID 51341320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).