N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine

C12H19BrClNS — CID 63388175

IUPACN-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine
SMILESCCC(CC)N(CCCl)Cc1cc(Br)cs1
InChIInChI=1S/C12H19BrClNS/c1-3-11(4-2)15(6-5-14)8-12-7-10(13)9-16-12/h7,9,11H,3-6,8H2,1-2H3
InChIKeyWPXHARAPAUONDP-UHFFFAOYSA-N
MW324.72 g/mol
LogP4.74
Rot. Bonds7

About N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine

N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine (PubChem CID 63388175) has the molecular formula C12H19BrClNS and a molecular weight of 324.72 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine
PubChem CID63388175
Molecular FormulaC12H19BrClNS
Molecular Weight324.72 g/mol
Exact Mass323.01
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine
SMILESCCC(CC)N(CCCl)Cc1cc(Br)cs1
InChIInChI=1S/C12H19BrClNS/c1-3-11(4-2)15(6-5-14)8-12-7-10(13)9-16-12/h7,9,11H,3-6,8H2,1-2H3
InChIKeyWPXHARAPAUONDP-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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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine
CID 63388005
N-[(4-bromothiophen-2-yl)methyl]-N-butan-2-ylbutan-1-amine
CID 63458496
N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine
CID 107487867
2-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103190706
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine
CID 62561559
N'-[(4-bromothiophen-2-yl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine
CID 81079439
2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 119924812
N-benzyl-N-[(4-bromothiophen-2-yl)methyl]propan-2-amine
CID 63464320
2-[(4-bromothiophen-2-yl)methyl]butan-1-amine
CID 62503815
2-[(4-bromothiophen-2-yl)methyl]butan-1-ol
CID 66059833
N'-[2-(4-bromothiophen-2-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine
CID 115251744
N-[(4-bromothiophen-2-yl)methyl]-1-chloro-4-methylpentan-3-amine
CID 106353716

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine (CID 63388175) is N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine is CCC(CC)N(CCCl)Cc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine?
The InChIKey is WPXHARAPAUONDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrClNS/c1-3-11(4-2)15(6-5-14)8-12-7-10(13)9-16-12/h7,9,11H,3-6,8H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine?
N-[(4-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-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)pentan-3-amine is sourced from PubChem (CID 63388175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).