1-[3-bromo-4-[(3-propoxypiperidin-1-yl)methyl]phenyl]-N-methylmethanamine

C17H27BrN2O — CID 102768549

IUPAC1-[3-bromo-4-[(3-propoxypiperidin-1-yl)methyl]phenyl]-N-methylmethanamine
SMILESCCCOC1CCCN(Cc2ccc(CNC)cc2Br)C1
InChIInChI=1S/C17H27BrN2O/c1-3-9-21-16-5-4-8-20(13-16)12-15-7-6-14(11-19-2)10-17(15)18/h6-7,10,16,19H,3-5,8-9,11-13H2,1-2H3
InChIKeyZHBGKUSPGLTBBS-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.56
Rot. Bonds7

About 1-[3-bromo-4-[(3-propoxypiperidin-1-yl)methyl]phenyl]-N-methylmethanamine

1-[3-bromo-4-[(3-propoxypiperidin-1-yl)methyl]phenyl]-N-methylmethanamine (PubChem CID 102768549) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-[3-bromo-4-[(3-propoxypiperidin-1-yl)methyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-[(3-propoxypiperidin-1-yl)methyl]phenyl]-N-methylmethanamine
PubChem CID102768549
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC Name1-[3-bromo-4-[(3-propoxypiperidin-1-yl)methyl]phenyl]-N-methylmethanamine
SMILESCCCOC1CCCN(Cc2ccc(CNC)cc2Br)C1
InChIInChI=1S/C17H27BrN2O/c1-3-9-21-16-5-4-8-20(13-16)12-15-7-6-14(11-19-2)10-17(15)18/h6-7,10,16,19H,3-5,8-9,11-13H2,1-2H3
InChIKeyZHBGKUSPGLTBBS-UHFFFAOYSA-N
XLogP3.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(3-ethoxypiperidin-1-yl)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107453653
1-[3-bromo-4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 102771028
1-[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]-N-methylmethanamine
CID 81148807
N-[[3-bromo-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 102768872
1-[3-bromo-4-[(3-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 102771048
(3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-propoxypiperidine
CID 99955836
N-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 103539667
4-fluoro-2-[(3-propoxypiperidin-1-yl)methyl]aniline
CID 54985711
4-fluoro-2-[(3-propoxypiperidin-1-yl)methyl]phenol
CID 103947572
4-methoxy-2-[(3-propoxypiperidin-1-yl)methyl]aniline
CID 115413955
2-fluoro-4-[(3-propoxypiperidin-1-yl)methyl]phenol
CID 107694025
N-[4-[[(3S)-3-propoxypiperidin-1-yl]methyl]phenyl]acetamide
CID 95123718

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(3-propoxypiperidin-1-yl)methyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-bromo-4-[(3-propoxypiperidin-1-yl)methyl]phenyl]-N-methylmethanamine (CID 102768549) is 1-[3-bromo-4-[(3-propoxypiperidin-1-yl)methyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-bromo-4-[(3-propoxypiperidin-1-yl)methyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-bromo-4-[(3-propoxypiperidin-1-yl)methyl]phenyl]-N-methylmethanamine is CCCOC1CCCN(Cc2ccc(CNC)cc2Br)C1.
What is the InChIKey of 1-[3-bromo-4-[(3-propoxypiperidin-1-yl)methyl]phenyl]-N-methylmethanamine?
The InChIKey is ZHBGKUSPGLTBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-3-9-21-16-5-4-8-20(13-16)12-15-7-6-14(11-19-2)10-17(15)18/h6-7,10,16,19H,3-5,8-9,11-13H2,1-2H3.
What are the key properties of 1-[3-bromo-4-[(3-propoxypiperidin-1-yl)methyl]phenyl]-N-methylmethanamine?
1-[3-bromo-4-[(3-propoxypiperidin-1-yl)methyl]phenyl]-N-methylmethanamine has a molecular weight of 355.32 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(3-propoxypiperidin-1-yl)methyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 102768549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).