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

C18H27BrN2 — CID 102771076

IUPACN-[[3-bromo-4-[(4-methylazepan-1-yl)methyl]phenyl]methyl]cyclopropanamine
SMILESCC1CCCN(Cc2ccc(CNC3CC3)cc2Br)CC1
InChIInChI=1S/C18H27BrN2/c1-14-3-2-9-21(10-8-14)13-16-5-4-15(11-18(16)19)12-20-17-6-7-17/h4-5,11,14,17,20H,2-3,6-10,12-13H2,1H3
InChIKeyQJPGAEVBXBAHJS-UHFFFAOYSA-N
MW351.33 g/mol
LogP4.32
Rot. Bonds5

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

N-[[3-bromo-4-[(4-methylazepan-1-yl)methyl]phenyl]methyl]cyclopropanamine (PubChem CID 102771076) has the molecular formula C18H27BrN2 and a molecular weight of 351.33 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-methylazepan-1-yl)methyl]phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-methylazepan-1-yl)methyl]phenyl]methyl]cyclopropanamine
PubChem CID102771076
Molecular FormulaC18H27BrN2
Molecular Weight351.33 g/mol
Exact Mass350.14
IUPAC NameN-[[3-bromo-4-[(4-methylazepan-1-yl)methyl]phenyl]methyl]cyclopropanamine
SMILESCC1CCCN(Cc2ccc(CNC3CC3)cc2Br)CC1
InChIInChI=1S/C18H27BrN2/c1-14-3-2-9-21(10-8-14)13-16-5-4-15(11-18(16)19)12-20-17-6-7-17/h4-5,11,14,17,20H,2-3,6-10,12-13H2,1H3
InChIKeyQJPGAEVBXBAHJS-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-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 102771228
N-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 103539667
N-[[3-[(4-methylazepan-1-yl)methyl]furan-2-yl]methyl]cyclopropanamine
CID 63626130
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane
CID 63623198
N-[(3-bromo-4-fluorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 28551294
N-[[4-(4-methylazepan-1-yl)phenyl]methyl]cyclopropanamine
CID 63624297
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 55069877
N-[[3-bromo-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 102768697
1-[3-bromo-4-[(3-propoxypiperidin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 102768549
N-methyl-1-[3-[(4-methylazepan-1-yl)methyl]phenyl]methanamine
CID 55249216
3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline
CID 64769448

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-methylazepan-1-yl)methyl]phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-bromo-4-[(4-methylazepan-1-yl)methyl]phenyl]methyl]cyclopropanamine (CID 102771076) is N-[[3-bromo-4-[(4-methylazepan-1-yl)methyl]phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-bromo-4-[(4-methylazepan-1-yl)methyl]phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-bromo-4-[(4-methylazepan-1-yl)methyl]phenyl]methyl]cyclopropanamine is CC1CCCN(Cc2ccc(CNC3CC3)cc2Br)CC1.
What is the InChIKey of N-[[3-bromo-4-[(4-methylazepan-1-yl)methyl]phenyl]methyl]cyclopropanamine?
The InChIKey is QJPGAEVBXBAHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2/c1-14-3-2-9-21(10-8-14)13-16-5-4-15(11-18(16)19)12-20-17-6-7-17/h4-5,11,14,17,20H,2-3,6-10,12-13H2,1H3.
What are the key properties of N-[[3-bromo-4-[(4-methylazepan-1-yl)methyl]phenyl]methyl]cyclopropanamine?
N-[[3-bromo-4-[(4-methylazepan-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-[(4-methylazepan-1-yl)methyl]phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 102771076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).