(3-amino-4-methylphenyl)-[(3R,4S)-4-(4-bromophenyl)-3-methylpiperidin-1-yl]methanone

C20H23BrN2O — CID 118144100

IUPAC(3-amino-4-methylphenyl)-[(3R,4S)-4-(4-bromophenyl)-3-methylpiperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CC[C@H](c3ccc(Br)cc3)[C@@H](C)C2)cc1N
InChIInChI=1S/C20H23BrN2O/c1-13-3-4-16(11-19(13)22)20(24)23-10-9-18(14(2)12-23)15-5-7-17(21)8-6-15/h3-8,11,14,18H,9-10,12,22H2,1-2H3/t14-,18-/m0/s1
InChIKeyMHIYWSATWQNSKQ-KSSFIOAISA-N
MW387.32 g/mol
LogP4.61
Rot. Bonds2

About (3-amino-4-methylphenyl)-[(3R,4S)-4-(4-bromophenyl)-3-methylpiperidin-1-yl]methanone

(3-amino-4-methylphenyl)-[(3R,4S)-4-(4-bromophenyl)-3-methylpiperidin-1-yl]methanone (PubChem CID 118144100) has the molecular formula C20H23BrN2O and a molecular weight of 387.32 g/mol. Its IUPAC name is (3-amino-4-methylphenyl)-[(3R,4S)-4-(4-bromophenyl)-3-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-methylphenyl)-[(3R,4S)-4-(4-bromophenyl)-3-methylpiperidin-1-yl]methanone
PubChem CID118144100
Molecular FormulaC20H23BrN2O
Molecular Weight387.32 g/mol
Exact Mass386.10
IUPAC Name(3-amino-4-methylphenyl)-[(3R,4S)-4-(4-bromophenyl)-3-methylpiperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CC[C@H](c3ccc(Br)cc3)[C@@H](C)C2)cc1N
InChIInChI=1S/C20H23BrN2O/c1-13-3-4-16(11-19(13)22)20(24)23-10-9-18(14(2)12-23)15-5-7-17(21)8-6-15/h3-8,11,14,18H,9-10,12,22H2,1-2H3/t14-,18-/m0/s1
InChIKeyMHIYWSATWQNSKQ-KSSFIOAISA-N
XLogP4.61
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-4-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 16789345
(3-amino-4-methylphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62091781
methyl 4-(4-bromophenyl)-3-methylpiperidine-1-carboxylate
CID 118143642
(3-amino-4-methylphenyl)-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 86780197
1-(3-amino-4-methylbenzoyl)piperidine-4-carboxylic acid
CID 61158258
(3-amino-4-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43372645
(4-bromophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901069
(3-amino-4-methylphenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63150370
(3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63166595
(4-amino-3-methylphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 30076126
1-(3-amino-4-methylbenzoyl)azetidine-3-carboxylic acid
CID 79311485
(5-bromo-2-methylphenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871730

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-methylphenyl)-[(3R,4S)-4-(4-bromophenyl)-3-methylpiperidin-1-yl]methanone?
The IUPAC name of (3-amino-4-methylphenyl)-[(3R,4S)-4-(4-bromophenyl)-3-methylpiperidin-1-yl]methanone (CID 118144100) is (3-amino-4-methylphenyl)-[(3R,4S)-4-(4-bromophenyl)-3-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (3-amino-4-methylphenyl)-[(3R,4S)-4-(4-bromophenyl)-3-methylpiperidin-1-yl]methanone?
The canonical SMILES for (3-amino-4-methylphenyl)-[(3R,4S)-4-(4-bromophenyl)-3-methylpiperidin-1-yl]methanone is Cc1ccc(C(=O)N2CC[C@H](c3ccc(Br)cc3)[C@@H](C)C2)cc1N.
What is the InChIKey of (3-amino-4-methylphenyl)-[(3R,4S)-4-(4-bromophenyl)-3-methylpiperidin-1-yl]methanone?
The InChIKey is MHIYWSATWQNSKQ-KSSFIOAISA-N. The full InChI is InChI=1S/C20H23BrN2O/c1-13-3-4-16(11-19(13)22)20(24)23-10-9-18(14(2)12-23)15-5-7-17(21)8-6-15/h3-8,11,14,18H,9-10,12,22H2,1-2H3/t14-,18-/m0/s1.
What are the key properties of (3-amino-4-methylphenyl)-[(3R,4S)-4-(4-bromophenyl)-3-methylpiperidin-1-yl]methanone?
(3-amino-4-methylphenyl)-[(3R,4S)-4-(4-bromophenyl)-3-methylpiperidin-1-yl]methanone has a molecular weight of 387.32 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-methylphenyl)-[(3R,4S)-4-(4-bromophenyl)-3-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 118144100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).