N-[[1-(3-bromo-4-pyridinyl)piperidin-4-yl]methyl]propan-1-amine

C14H22BrN3 — CID 104779258

IUPACN-[[1-(3-bromo-4-pyridinyl)piperidin-4-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(c2ccncc2Br)CC1
InChIInChI=1S/C14H22BrN3/c1-2-6-16-10-12-4-8-18(9-5-12)14-3-7-17-11-13(14)15/h3,7,11-12,16H,2,4-6,8-10H2,1H3
InChIKeyGMMTVYSXCFVWIH-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.06
Rot. Bonds5

About N-[[1-(3-bromo-4-pyridinyl)piperidin-4-yl]methyl]propan-1-amine

N-[[1-(3-bromo-4-pyridinyl)piperidin-4-yl]methyl]propan-1-amine (PubChem CID 104779258) has the molecular formula C14H22BrN3 and a molecular weight of 312.25 g/mol. Its IUPAC name is N-[[1-(3-bromo-4-pyridinyl)piperidin-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(3-bromo-4-pyridinyl)piperidin-4-yl]methyl]propan-1-amine
PubChem CID104779258
Molecular FormulaC14H22BrN3
Molecular Weight312.25 g/mol
Exact Mass311.10
IUPAC NameN-[[1-(3-bromo-4-pyridinyl)piperidin-4-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(c2ccncc2Br)CC1
InChIInChI=1S/C14H22BrN3/c1-2-6-16-10-12-4-8-18(9-5-12)14-3-7-17-11-13(14)15/h3,7,11-12,16H,2,4-6,8-10H2,1H3
InChIKeyGMMTVYSXCFVWIH-UHFFFAOYSA-N
XLogP3.06
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-bromo-4-pyridinyl)piperidin-4-yl]-N-methylethanamine
CID 113452072
1-(3-bromo-4-pyridinyl)piperidin-4-ol
CID 104777750
3-bromo-4-(4-methoxypiperidin-1-yl)pyridine
CID 104778046
4-(4-benzylpiperidin-1-yl)-3-bromopyridine
CID 104778025
(3S)-1-(3-bromo-4-pyridinyl)pyrrolidin-3-amine
CID 124595065
1-[1-(3-bromo-4-pyridinyl)azetidin-3-yl]-N-methylmethanamine
CID 131209516
N-[1-(3-bromo-4-pyridinyl)piperidin-4-yl]pyridine-4-carboxamide
CID 172901933
N-[(1-cinnolin-4-ylpiperidin-4-yl)methyl]propan-1-amine
CID 63586771
N-[[4-(4-propylazepan-1-yl)-3-pyridinyl]methyl]ethanamine
CID 81247994
(3aR,8aS)-6-(3-bromo-4-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine
CID 128843555
1-(3-bromo-4-pyridinyl)-N,N-dimethylazepan-4-amine
CID 163374943
1-(3-bromo-4-pyridinyl)-N-cyclopropylpiperidine-4-carboxamide
CID 163343619

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromo-4-pyridinyl)piperidin-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(3-bromo-4-pyridinyl)piperidin-4-yl]methyl]propan-1-amine (CID 104779258) is N-[[1-(3-bromo-4-pyridinyl)piperidin-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(3-bromo-4-pyridinyl)piperidin-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(3-bromo-4-pyridinyl)piperidin-4-yl]methyl]propan-1-amine is CCCNCC1CCN(c2ccncc2Br)CC1.
What is the InChIKey of N-[[1-(3-bromo-4-pyridinyl)piperidin-4-yl]methyl]propan-1-amine?
The InChIKey is GMMTVYSXCFVWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3/c1-2-6-16-10-12-4-8-18(9-5-12)14-3-7-17-11-13(14)15/h3,7,11-12,16H,2,4-6,8-10H2,1H3.
What are the key properties of N-[[1-(3-bromo-4-pyridinyl)piperidin-4-yl]methyl]propan-1-amine?
N-[[1-(3-bromo-4-pyridinyl)piperidin-4-yl]methyl]propan-1-amine has a molecular weight of 312.25 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromo-4-pyridinyl)piperidin-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 104779258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).