N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine

C17H27BrN2O — CID 65322924

IUPACN-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(Cc2cc(OC)ccc2Br)CC1
InChIInChI=1S/C17H27BrN2O/c1-3-8-19-12-14-6-9-20(10-7-14)13-15-11-16(21-2)4-5-17(15)18/h4-5,11,14,19H,3,6-10,12-13H2,1-2H3
InChIKeyISRFCKQAWJDWAZ-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.67
Rot. Bonds7

About N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine

N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine (PubChem CID 65322924) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
PubChem CID65322924
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC NameN-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(Cc2cc(OC)ccc2Br)CC1
InChIInChI=1S/C17H27BrN2O/c1-3-8-19-12-14-6-9-20(10-7-14)13-15-11-16(21-2)4-5-17(15)18/h4-5,11,14,19H,3,6-10,12-13H2,1-2H3
InChIKeyISRFCKQAWJDWAZ-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
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

N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 65322923
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691864
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115302526
3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine
CID 114800372
N-[[1-[(2-chloro-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 120966398
N-[[1-[(2-bromo-5-chlorophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 80551575
N-[[1-[(2-bromo-5-fluorophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 80552381
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647769
3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79174330
2-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65326747
1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65323136
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine
CID 80679081

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine (CID 65322924) is N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine is CCCNCC1CCN(Cc2cc(OC)ccc2Br)CC1.
What is the InChIKey of N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine?
The InChIKey is ISRFCKQAWJDWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-3-8-19-12-14-6-9-20(10-7-14)13-15-11-16(21-2)4-5-17(15)18/h4-5,11,14,19H,3,6-10,12-13H2,1-2H3.
What are the key properties of N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine?
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine has a molecular weight of 355.32 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 65322924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).