1-[3-bromo-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine

C14H19BrN2 — CID 114410367

IUPAC1-[3-bromo-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine
SMILESCC1=CCN(c2ccc(C(C)N)cc2Br)CC1
InChIInChI=1S/C14H19BrN2/c1-10-5-7-17(8-6-10)14-4-3-12(11(2)16)9-13(14)15/h3-5,9,11H,6-8,16H2,1-2H3
InChIKeyIOXNGNPFQVZUJQ-UHFFFAOYSA-N
MW295.22 g/mol
LogP3.63
Rot. Bonds2

About 1-[3-bromo-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine

1-[3-bromo-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine (PubChem CID 114410367) has the molecular formula C14H19BrN2 and a molecular weight of 295.22 g/mol. Its IUPAC name is 1-[3-bromo-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine
PubChem CID114410367
Molecular FormulaC14H19BrN2
Molecular Weight295.22 g/mol
Exact Mass294.07
IUPAC Name1-[3-bromo-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine
SMILESCC1=CCN(c2ccc(C(C)N)cc2Br)CC1
InChIInChI=1S/C14H19BrN2/c1-10-5-7-17(8-6-10)14-4-3-12(11(2)16)9-13(14)15/h3-5,9,11H,6-8,16H2,1-2H3
InChIKeyIOXNGNPFQVZUJQ-UHFFFAOYSA-N
XLogP3.63
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[3-chloro-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine
CID 104921307
(1R)-1-[3-bromo-4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanamine
CID 104921334
(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 78935877
1-(3-bromo-4-morpholin-4-ylphenyl)ethanamine
CID 62908814
1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanamine
CID 62911018
(1S)-1-[3-bromo-4-(4-methylpiperidin-1-yl)phenyl]ethanamine
CID 78935793
1-[4-[4-(1-aminoethyl)-2-bromophenyl]piperazin-1-yl]ethanone
CID 62907807
(1S)-1-[3-bromo-4-(3,5-dimethylpiperidin-1-yl)phenyl]ethanamine
CID 63368310
(1S)-1-[3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine
CID 104937425
(1R)-1-[3-bromo-4-(3,4-dimethylpiperidin-1-yl)phenyl]ethanamine
CID 104874422
1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine
CID 62973068
(1R)-1-[3-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanamine
CID 78930470

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine?
The IUPAC name of 1-[3-bromo-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine (CID 114410367) is 1-[3-bromo-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[3-bromo-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine?
The canonical SMILES for 1-[3-bromo-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine is CC1=CCN(c2ccc(C(C)N)cc2Br)CC1.
What is the InChIKey of 1-[3-bromo-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine?
The InChIKey is IOXNGNPFQVZUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2/c1-10-5-7-17(8-6-10)14-4-3-12(11(2)16)9-13(14)15/h3-5,9,11H,6-8,16H2,1-2H3.
What are the key properties of 1-[3-bromo-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine?
1-[3-bromo-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine has a molecular weight of 295.22 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine is sourced from PubChem (CID 114410367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).