N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1-methylpiperazin-2-yl)methanamine

C14H22BrN3O — CID 115238365

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-1-(1-methylpiperazin-2-yl)methanamine
SMILESCOc1ccc(CNCC2CNCCN2C)cc1Br
InChIInChI=1S/C14H22BrN3O/c1-18-6-5-16-9-12(18)10-17-8-11-3-4-14(19-2)13(15)7-11/h3-4,7,12,16-17H,5-6,8-10H2,1-2H3
InChIKeyUTQZLDWYFBBFRZ-UHFFFAOYSA-N
MW328.25 g/mol
LogP1.45
Rot. Bonds5

About N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1-methylpiperazin-2-yl)methanamine

N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1-methylpiperazin-2-yl)methanamine (PubChem CID 115238365) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1-methylpiperazin-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-1-(1-methylpiperazin-2-yl)methanamine
PubChem CID115238365
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-1-(1-methylpiperazin-2-yl)methanamine
SMILESCOc1ccc(CNCC2CNCCN2C)cc1Br
InChIInChI=1S/C14H22BrN3O/c1-18-6-5-16-9-12(18)10-17-8-11-3-4-14(19-2)13(15)7-11/h3-4,7,12,16-17H,5-6,8-10H2,1-2H3
InChIKeyUTQZLDWYFBBFRZ-UHFFFAOYSA-N
XLogP1.45
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine
CID 115211362
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 103698755
2-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64929394
1-(3-bromo-4-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261861
N-[(3,4-dibromophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 115693200
1-(1,4-dimethylpiperazin-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]methanamine
CID 63896870
1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine
CID 63681912
N-[(2,4-difluorophenyl)methyl]-1-(1-methylpiperazin-2-yl)methanamine
CID 115238371
2-(4-fluoro-3-methylphenyl)-N-[(1-methylpiperazin-2-yl)methyl]ethanamine
CID 115238453
N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 115208775
N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81039565
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline
CID 115212471

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1-methylpiperazin-2-yl)methanamine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1-methylpiperazin-2-yl)methanamine (CID 115238365) is N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1-methylpiperazin-2-yl)methanamine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1-methylpiperazin-2-yl)methanamine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1-methylpiperazin-2-yl)methanamine is COc1ccc(CNCC2CNCCN2C)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1-methylpiperazin-2-yl)methanamine?
The InChIKey is UTQZLDWYFBBFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-18-6-5-16-9-12(18)10-17-8-11-3-4-14(19-2)13(15)7-11/h3-4,7,12,16-17H,5-6,8-10H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1-methylpiperazin-2-yl)methanamine?
N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1-methylpiperazin-2-yl)methanamine has a molecular weight of 328.25 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1-methylpiperazin-2-yl)methanamine is sourced from PubChem (CID 115238365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).