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

C18H27BrN2 — CID 102771228

IUPACN-[[3-bromo-4-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
SMILESCC1(C)CCCN(Cc2ccc(CNC3CC3)cc2Br)C1
InChIInChI=1S/C18H27BrN2/c1-18(2)8-3-9-21(13-18)12-15-5-4-14(10-17(15)19)11-20-16-6-7-16/h4-5,10,16,20H,3,6-9,11-13H2,1-2H3
InChIKeyXBLGGAYJYKCAHX-UHFFFAOYSA-N
MW351.33 g/mol
LogP4.32
Rot. Bonds5

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

N-[[3-bromo-4-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine (PubChem CID 102771228) has the molecular formula C18H27BrN2 and a molecular weight of 351.33 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
PubChem CID102771228
Molecular FormulaC18H27BrN2
Molecular Weight351.33 g/mol
Exact Mass350.14
IUPAC NameN-[[3-bromo-4-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
SMILESCC1(C)CCCN(Cc2ccc(CNC3CC3)cc2Br)C1
InChIInChI=1S/C18H27BrN2/c1-18(2)8-3-9-21(13-18)12-15-5-4-14(10-17(15)19)11-20-16-6-7-16/h4-5,10,16,20H,3,6-9,11-13H2,1-2H3
InChIKeyXBLGGAYJYKCAHX-UHFFFAOYSA-N
XLogP4.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 102768872
N-[[3-bromo-4-[(4-methylazepan-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 102771076
N-[[3-bromo-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 102771564
N-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 103539667
1-[3-bromo-4-[(3,3-diethylpyrrolidin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 102771573
N-[[4-(4,4-dimethylazepan-1-yl)phenyl]methyl]cyclopropanamine
CID 65282584
N-[[4-(4,4-dimethylpiperidin-1-yl)-3-methylphenyl]methyl]cyclopropanamine
CID 62932457
N-[[5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]furan-3-yl]methyl]cyclopropanamine
CID 107395572
N'-[[2-bromo-4-[(cyclopropylamino)methyl]phenyl]methyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 102771134
N-[[3-bromo-4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 102770756
N-[[3-bromo-4-[(2,2-dimethylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 102769860
1-[3-bromo-4-[(3-propoxypiperidin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 102768549

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-bromo-4-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine (CID 102771228) is N-[[3-bromo-4-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-bromo-4-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-bromo-4-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine is CC1(C)CCCN(Cc2ccc(CNC3CC3)cc2Br)C1.
What is the InChIKey of N-[[3-bromo-4-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine?
The InChIKey is XBLGGAYJYKCAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2/c1-18(2)8-3-9-21(13-18)12-15-5-4-14(10-17(15)19)11-20-16-6-7-16/h4-5,10,16,20H,3,6-9,11-13H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine?
N-[[3-bromo-4-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine has a molecular weight of 351.33 g/mol, XLogP of 4.32, 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-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 102771228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).