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

C16H24BrN3O — CID 61115958

IUPAC(3-amino-4-bromophenyl)-[4-(diethylamino)piperidin-1-yl]methanone
SMILESCCN(CC)C1CCN(C(=O)c2ccc(Br)c(N)c2)CC1
InChIInChI=1S/C16H24BrN3O/c1-3-19(4-2)13-7-9-20(10-8-13)16(21)12-5-6-14(17)15(18)11-12/h5-6,11,13H,3-4,7-10,18H2,1-2H3
InChIKeySWUIFBSRMJGYSD-UHFFFAOYSA-N
MW354.29 g/mol
LogP2.98
Rot. Bonds4

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

(3-amino-4-bromophenyl)-[4-(diethylamino)piperidin-1-yl]methanone (PubChem CID 61115958) has the molecular formula C16H24BrN3O and a molecular weight of 354.29 g/mol. Its IUPAC name is (3-amino-4-bromophenyl)-[4-(diethylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-bromophenyl)-[4-(diethylamino)piperidin-1-yl]methanone
PubChem CID61115958
Molecular FormulaC16H24BrN3O
Molecular Weight354.29 g/mol
Exact Mass353.11
IUPAC Name(3-amino-4-bromophenyl)-[4-(diethylamino)piperidin-1-yl]methanone
SMILESCCN(CC)C1CCN(C(=O)c2ccc(Br)c(N)c2)CC1
InChIInChI=1S/C16H24BrN3O/c1-3-19(4-2)13-7-9-20(10-8-13)16(21)12-5-6-14(17)15(18)11-12/h5-6,11,13H,3-4,7-10,18H2,1-2H3
InChIKeySWUIFBSRMJGYSD-UHFFFAOYSA-N
XLogP2.98
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 52.98
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-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63166595
(3-amino-4-bromophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 61092791
(3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 62884852
(2-amino-5-chlorophenyl)-[4-(diethylamino)piperidin-1-yl]methanone
CID 61115199
[4-(diethylamino)piperidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 142332387
methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate
CID 61139319
(4-amino-3-bromophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495489
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(3-amino-4-bromophenyl)methanone
CID 115558697
4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde
CID 39451903
(3-aminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119843269
(2-amino-4-pyridinyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 55158605
(3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530150

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-bromophenyl)-[4-(diethylamino)piperidin-1-yl]methanone?
The IUPAC name of (3-amino-4-bromophenyl)-[4-(diethylamino)piperidin-1-yl]methanone (CID 61115958) is (3-amino-4-bromophenyl)-[4-(diethylamino)piperidin-1-yl]methanone.
What is the SMILES notation for (3-amino-4-bromophenyl)-[4-(diethylamino)piperidin-1-yl]methanone?
The canonical SMILES for (3-amino-4-bromophenyl)-[4-(diethylamino)piperidin-1-yl]methanone is CCN(CC)C1CCN(C(=O)c2ccc(Br)c(N)c2)CC1.
What is the InChIKey of (3-amino-4-bromophenyl)-[4-(diethylamino)piperidin-1-yl]methanone?
The InChIKey is SWUIFBSRMJGYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O/c1-3-19(4-2)13-7-9-20(10-8-13)16(21)12-5-6-14(17)15(18)11-12/h5-6,11,13H,3-4,7-10,18H2,1-2H3.
What are the key properties of (3-amino-4-bromophenyl)-[4-(diethylamino)piperidin-1-yl]methanone?
(3-amino-4-bromophenyl)-[4-(diethylamino)piperidin-1-yl]methanone has a molecular weight of 354.29 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-bromophenyl)-[4-(diethylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 61115958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).