N-[2-(4-bromophenoxy)ethyl]-3-(2-methylpiperidin-1-yl)propan-1-amine

C17H27BrN2O — CID 60696322

IUPACN-[2-(4-bromophenoxy)ethyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
SMILESCC1CCCCN1CCCNCCOc1ccc(Br)cc1
InChIInChI=1S/C17H27BrN2O/c1-15-5-2-3-12-20(15)13-4-10-19-11-14-21-17-8-6-16(18)7-9-17/h6-9,15,19H,2-5,10-14H2,1H3
InChIKeyXVIAMKBMFILBEC-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.68
Rot. Bonds8

About N-[2-(4-bromophenoxy)ethyl]-3-(2-methylpiperidin-1-yl)propan-1-amine

N-[2-(4-bromophenoxy)ethyl]-3-(2-methylpiperidin-1-yl)propan-1-amine (PubChem CID 60696322) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-3-(2-methylpiperidin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
PubChem CID60696322
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
SMILESCC1CCCCN1CCCNCCOc1ccc(Br)cc1
InChIInChI=1S/C17H27BrN2O/c1-15-5-2-3-12-20(15)13-4-10-19-11-14-21-17-8-6-16(18)7-9-17/h6-9,15,19H,2-5,10-14H2,1H3
InChIKeyXVIAMKBMFILBEC-UHFFFAOYSA-N
XLogP3.68
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.68
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-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033
[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]methanamine
CID 43253349
3-(2-methylpiperidin-1-yl)-N-(2-propan-2-yloxyethyl)propan-1-amine
CID 60696099
3-[(2R)-2-methylpiperidin-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 7337527
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
(2R)-1-[2-(4-methoxyphenoxy)ethyl]-2-methylpiperidine
CID 166625466
4-bromo-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 7998756
3-chloro-6-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]pyridazine
CID 143841531
methane;2-methyl-1-(5-phenoxypentyl)piperidine
CID 158922703
N-[2-(3-methoxypropoxy)ethyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 103178390
3-(2-methylpiperidin-1-yl)-N-propylpropan-1-amine
CID 43193223

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-3-(2-methylpiperidin-1-yl)propan-1-amine?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-3-(2-methylpiperidin-1-yl)propan-1-amine (CID 60696322) is N-[2-(4-bromophenoxy)ethyl]-3-(2-methylpiperidin-1-yl)propan-1-amine.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-3-(2-methylpiperidin-1-yl)propan-1-amine?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-3-(2-methylpiperidin-1-yl)propan-1-amine is CC1CCCCN1CCCNCCOc1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-3-(2-methylpiperidin-1-yl)propan-1-amine?
The InChIKey is XVIAMKBMFILBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-15-5-2-3-12-20(15)13-4-10-19-11-14-21-17-8-6-16(18)7-9-17/h6-9,15,19H,2-5,10-14H2,1H3.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-3-(2-methylpiperidin-1-yl)propan-1-amine?
N-[2-(4-bromophenoxy)ethyl]-3-(2-methylpiperidin-1-yl)propan-1-amine has a molecular weight of 355.32 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-3-(2-methylpiperidin-1-yl)propan-1-amine is sourced from PubChem (CID 60696322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).