(3-amino-2-bromophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone

C14H19BrN2O2 — CID 102955000

IUPAC(3-amino-2-bromophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cccc(N)c2Br)CCC1C
InChIInChI=1S/C14H19BrN2O2/c1-9-6-7-17(8-12(9)19-2)14(18)10-4-3-5-11(16)13(10)15/h3-5,9,12H,6-8,16H2,1-2H3
InChIKeyWLPWRZGQAGUICN-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.53
Rot. Bonds2

About (3-amino-2-bromophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone

(3-amino-2-bromophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone (PubChem CID 102955000) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is (3-amino-2-bromophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-2-bromophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
PubChem CID102955000
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name(3-amino-2-bromophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cccc(N)c2Br)CCC1C
InChIInChI=1S/C14H19BrN2O2/c1-9-6-7-17(8-12(9)19-2)14(18)10-4-3-5-11(16)13(10)15/h3-5,9,12H,6-8,16H2,1-2H3
InChIKeyWLPWRZGQAGUICN-UHFFFAOYSA-N
XLogP2.53
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-2-methoxyphenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102954965
(2-amino-3-methylphenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102954936
(3-amino-2-bromophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 113416735
(6-amino-2-pyridinyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102965773
(3-methoxy-4-methylpiperidin-1-yl)-[2-[2-(methylamino)ethyl]phenyl]methanone
CID 102957473
2-[3-[(3S,4R)-3-methoxy-4-methylpiperidine-1-carbonyl]-2-oxo-1-pyridinyl]acetic acid
CID 155957322
(2-bromo-3-fluorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102958136
(2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 107982633
(2-amino-5-chloro-4-pyridinyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102966244
N'-hydroxy-3-(3-methoxy-4-methylpiperidine-1-carbonyl)benzenecarboximidamide
CID 102963396
(2-amino-3-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102954888
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-3-methylphenyl)methanone
CID 114023943

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-bromophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of (3-amino-2-bromophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone (CID 102955000) is (3-amino-2-bromophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (3-amino-2-bromophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (3-amino-2-bromophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone is COC1CN(C(=O)c2cccc(N)c2Br)CCC1C.
What is the InChIKey of (3-amino-2-bromophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is WLPWRZGQAGUICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-9-6-7-17(8-12(9)19-2)14(18)10-4-3-5-11(16)13(10)15/h3-5,9,12H,6-8,16H2,1-2H3.
What are the key properties of (3-amino-2-bromophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone?
(3-amino-2-bromophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone has a molecular weight of 327.22 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-bromophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 102955000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).