N-[(3-bromo-4-methoxyphenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine

C17H27BrN2O — CID 43224374

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
SMILESCOc1ccc(CNCCCN2CCCCC2C)cc1Br
InChIInChI=1S/C17H27BrN2O/c1-14-6-3-4-10-20(14)11-5-9-19-13-15-7-8-17(21-2)16(18)12-15/h7-8,12,14,19H,3-6,9-11,13H2,1-2H3
InChIKeyXOYDVRBOVVXFEO-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.81
Rot. Bonds7

About N-[(3-bromo-4-methoxyphenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine

N-[(3-bromo-4-methoxyphenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine (PubChem CID 43224374) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
PubChem CID43224374
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
SMILESCOc1ccc(CNCCCN2CCCCC2C)cc1Br
InChIInChI=1S/C17H27BrN2O/c1-14-6-3-4-10-20(14)11-5-9-19-13-15-7-8-17(21-2)16(18)12-15/h7-8,12,14,19H,3-6,9-11,13H2,1-2H3
InChIKeyXOYDVRBOVVXFEO-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]phenol
CID 43178235
3-[(2R)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2R)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine
CID 71451639
3-[(2S)-2-methylpiperidin-1-yl]-N-[[4-[[3-[(2S)-2-methylpiperidin-1-yl]propylamino]methyl]phenyl]methyl]propan-1-amine
CID 71455186
N-[(3,4-difluorophenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 43178246
N-[[4-methoxy-3-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 62017214
N-(furan-3-ylmethyl)-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 55182404
N-[[4-(difluoromethyl)phenyl]methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 115523425
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 113410172
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine
CID 60663332
3-[(2R)-2-methylpiperidin-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 7337527
N-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 102876221
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111200340

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine (CID 43224374) is N-[(3-bromo-4-methoxyphenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine is COc1ccc(CNCCCN2CCCCC2C)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine?
The InChIKey is XOYDVRBOVVXFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-14-6-3-4-10-20(14)11-5-9-19-13-15-7-8-17(21-2)16(18)12-15/h7-8,12,14,19H,3-6,9-11,13H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine?
N-[(3-bromo-4-methoxyphenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine has a molecular weight of 355.32 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine is sourced from PubChem (CID 43224374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).