(3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone

C13H17BrN2O2 — CID 61092791

IUPAC(3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESNc1cc(C(=O)N2CCC(CO)CC2)ccc1Br
InChIInChI=1S/C13H17BrN2O2/c14-11-2-1-10(7-12(11)15)13(18)16-5-3-9(8-17)4-6-16/h1-2,7,9,17H,3-6,8,15H2
InChIKeyFDRMUJXBPZJSIX-UHFFFAOYSA-N
MW313.19 g/mol
LogP1.88
Rot. Bonds2

About (3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone

(3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 61092791) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is (3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID61092791
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name(3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESNc1cc(C(=O)N2CCC(CO)CC2)ccc1Br
InChIInChI=1S/C13H17BrN2O2/c14-11-2-1-10(7-12(11)15)13(18)16-5-3-9(8-17)4-6-16/h1-2,7,9,17H,3-6,8,15H2
InChIKeyFDRMUJXBPZJSIX-UHFFFAOYSA-N
XLogP1.88
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-4-chlorophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43133119
(3-amino-4-bromophenyl)-[4-(diethylamino)piperidin-1-yl]methanone
CID 61115958
(3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63166595
1,3-dihydro-2-benzofuran-5-yl-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 55229921
4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde
CID 39451903
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-amino-4-bromophenyl)methanone
CID 115558697
(3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 62884852
methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate
CID 61139319
(3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530150
[4-(hydroxymethyl)piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 43133362
(3-amino-4-bromophenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone
CID 62935978
(3-amino-4-chlorophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 54905693

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone (CID 61092791) is (3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone is Nc1cc(C(=O)N2CCC(CO)CC2)ccc1Br.
What is the InChIKey of (3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is FDRMUJXBPZJSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c14-11-2-1-10(7-12(11)15)13(18)16-5-3-9(8-17)4-6-16/h1-2,7,9,17H,3-6,8,15H2.
What are the key properties of (3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
(3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 313.19 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 61092791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).