N-[(4-bromothiophen-2-yl)methyl]-3-(cyclopropylmethoxy)propan-1-amine

C12H18BrNOS — CID 28834425

IUPACN-[(4-bromothiophen-2-yl)methyl]-3-(cyclopropylmethoxy)propan-1-amine
SMILESBrc1csc(CNCCCOCC2CC2)c1
InChIInChI=1S/C12H18BrNOS/c13-11-6-12(16-9-11)7-14-4-1-5-15-8-10-2-3-10/h6,9-10,14H,1-5,7-8H2
InChIKeyNXIVSKXIIFCHBO-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.42
Rot. Bonds8

About N-[(4-bromothiophen-2-yl)methyl]-3-(cyclopropylmethoxy)propan-1-amine

N-[(4-bromothiophen-2-yl)methyl]-3-(cyclopropylmethoxy)propan-1-amine (PubChem CID 28834425) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-3-(cyclopropylmethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-3-(cyclopropylmethoxy)propan-1-amine
PubChem CID28834425
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-3-(cyclopropylmethoxy)propan-1-amine
SMILESBrc1csc(CNCCCOCC2CC2)c1
InChIInChI=1S/C12H18BrNOS/c13-11-6-12(16-9-11)7-14-4-1-5-15-8-10-2-3-10/h6,9-10,14H,1-5,7-8H2
InChIKeyNXIVSKXIIFCHBO-UHFFFAOYSA-N
XLogP3.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-(cyclopropylmethoxy)propan-1-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-(cyclopropylmethoxy)propan-1-amine (CID 28834425) is N-[(4-bromothiophen-2-yl)methyl]-3-(cyclopropylmethoxy)propan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-3-(cyclopropylmethoxy)propan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-3-(cyclopropylmethoxy)propan-1-amine is Brc1csc(CNCCCOCC2CC2)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-3-(cyclopropylmethoxy)propan-1-amine?
The InChIKey is NXIVSKXIIFCHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c13-11-6-12(16-9-11)7-14-4-1-5-15-8-10-2-3-10/h6,9-10,14H,1-5,7-8H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-3-(cyclopropylmethoxy)propan-1-amine?
N-[(4-bromothiophen-2-yl)methyl]-3-(cyclopropylmethoxy)propan-1-amine has a molecular weight of 304.25 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-3-(cyclopropylmethoxy)propan-1-amine is sourced from PubChem (CID 28834425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).