N-[[3-bromo-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine

C18H27BrN2 — CID 106316648

IUPACN-[[3-bromo-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC1=CCCN(Cc2ccc(CNCC(C)C)cc2Br)C1
InChIInChI=1S/C18H27BrN2/c1-14(2)10-20-11-16-6-7-17(18(19)9-16)13-21-8-4-5-15(3)12-21/h5-7,9,14,20H,4,8,10-13H2,1-3H3
InChIKeyRHIFBBUKPQXVBZ-UHFFFAOYSA-N
MW351.33 g/mol
LogP4.35
Rot. Bonds6

About N-[[3-bromo-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine

N-[[3-bromo-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 106316648) has the molecular formula C18H27BrN2 and a molecular weight of 351.33 g/mol. Its IUPAC name is N-[[3-bromo-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine
PubChem CID106316648
Molecular FormulaC18H27BrN2
Molecular Weight351.33 g/mol
Exact Mass350.14
IUPAC NameN-[[3-bromo-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC1=CCCN(Cc2ccc(CNCC(C)C)cc2Br)C1
InChIInChI=1S/C18H27BrN2/c1-14(2)10-20-11-16-6-7-17(18(19)9-16)13-21-8-4-5-15(3)12-21/h5-7,9,14,20H,4,8,10-13H2,1-3H3
InChIKeyRHIFBBUKPQXVBZ-UHFFFAOYSA-N
XLogP4.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 54.35
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

N-[[3-bromo-4-[(3-methylthiomorpholin-4-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 102771218
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N-[(4-bromo-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 66472971
N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
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N-[[3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 107455755
2-[4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]-N-propylpropan-1-amine
CID 106316650
N-[[3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methyl]ethanamine
CID 102768913
N-[[3-bromo-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 102771564
N-[[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 107453759
N-[[3-bromo-4-[[propan-2-yl(propyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 102769543
N-[[3-bromo-4-(1-methoxypropan-2-yloxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 102773637
N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
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Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-bromo-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine (CID 106316648) is N-[[3-bromo-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-bromo-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine is CC1=CCCN(Cc2ccc(CNCC(C)C)cc2Br)C1.
What is the InChIKey of N-[[3-bromo-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is RHIFBBUKPQXVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2/c1-14(2)10-20-11-16-6-7-17(18(19)9-16)13-21-8-4-5-15(3)12-21/h5-7,9,14,20H,4,8,10-13H2,1-3H3.
What are the key properties of N-[[3-bromo-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-bromo-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 351.33 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 106316648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).