N-[(5-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine

C12H19BrClNS — CID 63388005

IUPACN-[(5-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine
SMILESCCC(CC)N(CCCl)Cc1ccc(Br)s1
InChIInChI=1S/C12H19BrClNS/c1-3-10(4-2)15(8-7-14)9-11-5-6-12(13)16-11/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyDNSMCRYWUGFFCO-UHFFFAOYSA-N
MW324.72 g/mol
LogP4.74
Rot. Bonds7

About N-[(5-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine

N-[(5-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine (PubChem CID 63388005) has the molecular formula C12H19BrClNS and a molecular weight of 324.72 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine
PubChem CID63388005
Molecular FormulaC12H19BrClNS
Molecular Weight324.72 g/mol
Exact Mass323.01
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine
SMILESCCC(CC)N(CCCl)Cc1ccc(Br)s1
InChIInChI=1S/C12H19BrClNS/c1-3-10(4-2)15(8-7-14)9-11-5-6-12(13)16-11/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyDNSMCRYWUGFFCO-UHFFFAOYSA-N
XLogP4.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine (CID 63388005) is N-[(5-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine is CCC(CC)N(CCCl)Cc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine?
The InChIKey is DNSMCRYWUGFFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrClNS/c1-3-10(4-2)15(8-7-14)9-11-5-6-12(13)16-11/h5-6,10H,3-4,7-9H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine?
N-[(5-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine has a molecular weight of 324.72 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine is sourced from PubChem (CID 63388005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).