N-[[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine

C16H25BrN2 — CID 63217536

IUPACN-[[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1N1CCCC1(C)C
InChIInChI=1S/C16H25BrN2/c1-4-9-18-12-13-6-7-14(17)11-15(13)19-10-5-8-16(19,2)3/h6-7,11,18H,4-5,8-10,12H2,1-3H3
InChIKeyBZRUQSFRIFRHOY-UHFFFAOYSA-N
MW325.29 g/mol
LogP4.33
Rot. Bonds5

About N-[[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine

N-[[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 63217536) has the molecular formula C16H25BrN2 and a molecular weight of 325.29 g/mol. Its IUPAC name is N-[[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
PubChem CID63217536
Molecular FormulaC16H25BrN2
Molecular Weight325.29 g/mol
Exact Mass324.12
IUPAC NameN-[[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1N1CCCC1(C)C
InChIInChI=1S/C16H25BrN2/c1-4-9-18-12-13-6-7-14(17)11-15(13)19-10-5-8-16(19,2)3/h6-7,11,18H,4-5,8-10,12H2,1-3H3
InChIKeyBZRUQSFRIFRHOY-UHFFFAOYSA-N
XLogP4.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine
CID 43280272
N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 54885884
5-bromo-2-(2,2-dimethylpyrrolidin-1-yl)aniline
CID 63216322
1-[5-bromo-2-(propylaminomethyl)phenyl]piperidin-4-ol
CID 43281090
4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)benzoic acid
CID 63219556
N-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 43373114
N-[[4-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methyl]propan-1-amine
CID 43280572
N-[[4-bromo-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 63551604
N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
CID 65307998
N-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 43280395
(E)-3-[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 55162126
1-[4-bromo-2-(4,4-diethylpiperidin-1-yl)phenyl]-N-methylmethanamine
CID 63553090

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine (CID 63217536) is N-[[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Br)cc1N1CCCC1(C)C.
What is the InChIKey of N-[[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is BZRUQSFRIFRHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2/c1-4-9-18-12-13-6-7-14(17)11-15(13)19-10-5-8-16(19,2)3/h6-7,11,18H,4-5,8-10,12H2,1-3H3.
What are the key properties of N-[[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine?
N-[[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 325.29 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63217536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).