N-[(4-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

C12H21ClN2S — CID 107165869

IUPACN-[(4-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCC(C)N(C)CCCNCc1cc(Cl)cs1
InChIInChI=1S/C12H21ClN2S/c1-10(2)15(3)6-4-5-14-8-12-7-11(13)9-16-12/h7,9-10,14H,4-6,8H2,1-3H3
InChIKeyOLHMGLJRZHLBMB-UHFFFAOYSA-N
MW260.83 g/mol
LogP3.22
Rot. Bonds7

About N-[(4-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

N-[(4-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (PubChem CID 107165869) has the molecular formula C12H21ClN2S and a molecular weight of 260.83 g/mol. Its IUPAC name is N-[(4-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(4-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
PubChem CID107165869
Molecular FormulaC12H21ClN2S
Molecular Weight260.83 g/mol
Exact Mass260.11
IUPAC NameN-[(4-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCC(C)N(C)CCCNCc1cc(Cl)cs1
InChIInChI=1S/C12H21ClN2S/c1-10(2)15(3)6-4-5-14-8-12-7-11(13)9-16-12/h7,9-10,14H,4-6,8H2,1-3H3
InChIKeyOLHMGLJRZHLBMB-UHFFFAOYSA-N
XLogP3.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.83
LogP ≤ 53.22
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

N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 115581259
3-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea
CID 83115789
5-(ethylaminomethyl)-N-[3-[methyl(propan-2-yl)amino]propyl]thiophene-3-sulfonamide
CID 106095124
N-[(2-bromo-4-chlorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 114139769
tert-butyl N-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257286
ethyl 4-[(4-chlorothiophen-2-yl)methylamino]butanoate
CID 79427598
N-[(4-chlorothiophen-2-yl)methyl]-2,2-dimethoxyethanamine
CID 79419390
2-[(4-chlorothiophen-2-yl)methyl]-1,1-dimethylhydrazine
CID 83006847
N-[(4-chlorothiophen-2-yl)methyl]but-3-yn-1-amine
CID 79427929
N-[(4-chlorothiophen-2-yl)methyl]-2,2-diethoxyethanamine
CID 79548478
N-[(4-chlorothiophen-2-yl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 79420468
N-[(4-chlorothiophen-2-yl)methyl]prop-2-yn-1-amine
CID 79420548

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (CID 107165869) is N-[(4-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-[(4-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N-[(4-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is CC(C)N(C)CCCNCc1cc(Cl)cs1.
What is the InChIKey of N-[(4-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The InChIKey is OLHMGLJRZHLBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2S/c1-10(2)15(3)6-4-5-14-8-12-7-11(13)9-16-12/h7,9-10,14H,4-6,8H2,1-3H3.
What are the key properties of N-[(4-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
N-[(4-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine has a molecular weight of 260.83 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 107165869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).