N-[[3-bromo-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine

C17H25BrN2 — CID 102768872

IUPACN-[[3-bromo-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
SMILESCC1CCCN(Cc2ccc(CNC3CC3)cc2Br)C1
InChIInChI=1S/C17H25BrN2/c1-13-3-2-8-20(11-13)12-15-5-4-14(9-17(15)18)10-19-16-6-7-16/h4-5,9,13,16,19H,2-3,6-8,10-12H2,1H3
InChIKeySMOXBUHPSNYVIG-UHFFFAOYSA-N
MW337.31 g/mol
LogP3.93
Rot. Bonds5

About N-[[3-bromo-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine

N-[[3-bromo-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine (PubChem CID 102768872) has the molecular formula C17H25BrN2 and a molecular weight of 337.31 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
PubChem CID102768872
Molecular FormulaC17H25BrN2
Molecular Weight337.31 g/mol
Exact Mass336.12
IUPAC NameN-[[3-bromo-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
SMILESCC1CCCN(Cc2ccc(CNC3CC3)cc2Br)C1
InChIInChI=1S/C17H25BrN2/c1-13-3-2-8-20(11-13)12-15-5-4-14(9-17(15)18)10-19-16-6-7-16/h4-5,9,13,16,19H,2-3,6-8,10-12H2,1H3
InChIKeySMOXBUHPSNYVIG-UHFFFAOYSA-N
XLogP3.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-[(4-methylazepan-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 102771076
N-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 103539667
N-[[3-bromo-4-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 102771228
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 55069877
3-bromo-4-[(3-methylpiperidin-1-yl)methyl]aniline
CID 60795850
N-[[2-methyl-5-[(3-methylpiperidin-1-yl)methyl]furan-3-yl]methyl]cyclopropanamine
CID 62437586
1-[(2-bromophenyl)methyl]-3-methylpiperidine
CID 60644748
methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate
CID 102766941
1-[3-bromo-4-[(3-propoxypiperidin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 102768549
1-[3-bromo-4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 102771028
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]-3-methylpiperidine
CID 783360
N-[[4-fluoro-3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 107453780

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-bromo-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine (CID 102768872) is N-[[3-bromo-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-bromo-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-bromo-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine is CC1CCCN(Cc2ccc(CNC3CC3)cc2Br)C1.
What is the InChIKey of N-[[3-bromo-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine?
The InChIKey is SMOXBUHPSNYVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2/c1-13-3-2-8-20(11-13)12-15-5-4-14(9-17(15)18)10-19-16-6-7-16/h4-5,9,13,16,19H,2-3,6-8,10-12H2,1H3.
What are the key properties of N-[[3-bromo-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine?
N-[[3-bromo-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine has a molecular weight of 337.31 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 102768872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).