5-bromo-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]aniline

C14H21BrN2O — CID 106586019

IUPAC5-bromo-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]aniline
SMILESCOCC1CCCN(Cc2ccc(Br)cc2N)C1
InChIInChI=1S/C14H21BrN2O/c1-18-10-11-3-2-6-17(8-11)9-12-4-5-13(15)7-14(12)16/h4-5,7,11H,2-3,6,8-10,16H2,1H3
InChIKeyBJFWXMDTQLFYFW-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.89
Rot. Bonds4

About 5-bromo-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]aniline

5-bromo-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]aniline (PubChem CID 106586019) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 5-bromo-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]aniline
PubChem CID106586019
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name5-bromo-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]aniline
SMILESCOCC1CCCN(Cc2ccc(Br)cc2N)C1
InChIInChI=1S/C14H21BrN2O/c1-18-10-11-3-2-6-17(8-11)9-12-4-5-13(15)7-14(12)16/h4-5,7,11H,2-3,6,8-10,16H2,1H3
InChIKeyBJFWXMDTQLFYFW-UHFFFAOYSA-N
XLogP2.89
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline
CID 79713595
4-amino-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenol
CID 106586086
1-[(2-amino-4-bromophenyl)methyl]piperidine-3-carboxamide
CID 114380375
2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline
CID 64570821
5-bromo-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]aniline
CID 113417884
5-bromo-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 79713383
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide
CID 106586961
methyl 2-amino-6-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoate
CID 106585977
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915607
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(methoxymethyl)piperidine
CID 113235650
1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-amine;hydrochloride
CID 119909997
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 60644953

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]aniline?
The IUPAC name of 5-bromo-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]aniline (CID 106586019) is 5-bromo-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]aniline.
What is the SMILES notation for 5-bromo-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]aniline?
The canonical SMILES for 5-bromo-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]aniline is COCC1CCCN(Cc2ccc(Br)cc2N)C1.
What is the InChIKey of 5-bromo-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]aniline?
The InChIKey is BJFWXMDTQLFYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-18-10-11-3-2-6-17(8-11)9-12-4-5-13(15)7-14(12)16/h4-5,7,11H,2-3,6,8-10,16H2,1H3.
What are the key properties of 5-bromo-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]aniline?
5-bromo-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]aniline has a molecular weight of 313.24 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]aniline is sourced from PubChem (CID 106586019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).