3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-(dimethylamino)ethyl 4-(butylamino)benzoate

C31H43BrN4O2 — CID 69401678

IUPAC3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-(dimethylamino)ethyl 4-(butylamino)benzoate
SMILESCCCCNc1ccc(C(=O)OCCN(C)C)cc1.CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
InChIInChI=1S/C16H19BrN2.C15H24N2O2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h3-9,11,15H,10,12H2,1-2H3;6-9,16H,4-5,10-12H2,1-3H3
InChIKeyMZNCQALVNVHHKZ-UHFFFAOYSA-N
MW583.62 g/mol
LogP6.54
Rot. Bonds13

About 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-(dimethylamino)ethyl 4-(butylamino)benzoate

3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-(dimethylamino)ethyl 4-(butylamino)benzoate (PubChem CID 69401678) has the molecular formula C31H43BrN4O2 and a molecular weight of 583.62 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-(dimethylamino)ethyl 4-(butylamino)benzoate.

Molecular Properties

Compound Name3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-(dimethylamino)ethyl 4-(butylamino)benzoate
PubChem CID69401678
Molecular FormulaC31H43BrN4O2
Molecular Weight583.62 g/mol
Exact Mass582.26
IUPAC Name3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-(dimethylamino)ethyl 4-(butylamino)benzoate
SMILESCCCCNc1ccc(C(=O)OCCN(C)C)cc1.CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
InChIInChI=1S/C16H19BrN2.C15H24N2O2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h3-9,11,15H,10,12H2,1-2H3;6-9,16H,4-5,10-12H2,1-3H3
InChIKeyMZNCQALVNVHHKZ-UHFFFAOYSA-N
XLogP6.54
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.62
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-(dimethylamino)ethyl 4-(butylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-(dimethylamino)ethyl 4-(butylamino)benzoate?
The IUPAC name of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-(dimethylamino)ethyl 4-(butylamino)benzoate (CID 69401678) is 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-(dimethylamino)ethyl 4-(butylamino)benzoate.
What is the SMILES notation for 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-(dimethylamino)ethyl 4-(butylamino)benzoate?
The canonical SMILES for 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-(dimethylamino)ethyl 4-(butylamino)benzoate is CCCCNc1ccc(C(=O)OCCN(C)C)cc1.CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.
What is the InChIKey of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-(dimethylamino)ethyl 4-(butylamino)benzoate?
The InChIKey is MZNCQALVNVHHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2.C15H24N2O2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h3-9,11,15H,10,12H2,1-2H3;6-9,16H,4-5,10-12H2,1-3H3.
What are the key properties of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-(dimethylamino)ethyl 4-(butylamino)benzoate?
3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-(dimethylamino)ethyl 4-(butylamino)benzoate has a molecular weight of 583.62 g/mol, XLogP of 6.54, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-(dimethylamino)ethyl 4-(butylamino)benzoate is sourced from PubChem (CID 69401678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).