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

C14H23BrN2S — CID 62592209

IUPACN-[[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C14H23BrN2S/c1-2-7-16-10-12-5-8-17(9-6-12)11-13-3-4-14(15)18-13/h3-4,12,16H,2,5-11H2,1H3
InChIKeyOEWISSAYWIULTF-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.72
Rot. Bonds6

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

N-[[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]propan-1-amine (PubChem CID 62592209) has the molecular formula C14H23BrN2S and a molecular weight of 331.32 g/mol. Its IUPAC name is N-[[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]propan-1-amine
PubChem CID62592209
Molecular FormulaC14H23BrN2S
Molecular Weight331.32 g/mol
Exact Mass330.08
IUPAC NameN-[[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C14H23BrN2S/c1-2-7-16-10-12-5-8-17(9-6-12)11-13-3-4-14(15)18-13/h3-4,12,16H,2,5-11H2,1H3
InChIKeyOEWISSAYWIULTF-UHFFFAOYSA-N
XLogP3.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.72
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-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid
CID 79608935
1-[(5-bromothiophen-2-yl)methyl]-3-ethylpyrrolidine
CID 115688536
1-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]ethanol
CID 103656926
1-[1-[(5-bromothiophen-2-yl)methyl]pyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119922215
1-[(5-bromothiophen-2-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 48542178
N-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetamide
CID 49437929
2-[1-[(5-bromothiophen-2-yl)methyl]pyrrolidin-3-yl]ethanol
CID 115648359
1-[(5-bromothiophen-2-yl)methyl]-4-(cyclopropylmethyl)piperazine
CID 54944633
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 65322924
N-[[5-[(4-tert-butylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 107555450
1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine
CID 677217
N-[[1-[(4-prop-1-en-2-ylphenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 178118415

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]propan-1-amine (CID 62592209) is N-[[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]propan-1-amine is CCCNCC1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of N-[[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]propan-1-amine?
The InChIKey is OEWISSAYWIULTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2S/c1-2-7-16-10-12-5-8-17(9-6-12)11-13-3-4-14(15)18-13/h3-4,12,16H,2,5-11H2,1H3.
What are the key properties of N-[[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]propan-1-amine?
N-[[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]propan-1-amine has a molecular weight of 331.32 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 62592209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).