N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]heptan-2-amine

C16H22ClNOS — CID 43778058

IUPACN-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]heptan-2-amine
SMILESCCCCCC(C)NC(c1ccco1)c1ccc(Cl)s1
InChIInChI=1S/C16H22ClNOS/c1-3-4-5-7-12(2)18-16(13-8-6-11-19-13)14-9-10-15(17)20-14/h6,8-12,16,18H,3-5,7H2,1-2H3
InChIKeyATSUMVNXTJRVGX-UHFFFAOYSA-N
MW311.88 g/mol
LogP5.64
Rot. Bonds8

About N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]heptan-2-amine

N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]heptan-2-amine (PubChem CID 43778058) has the molecular formula C16H22ClNOS and a molecular weight of 311.88 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]heptan-2-amine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]heptan-2-amine
PubChem CID43778058
Molecular FormulaC16H22ClNOS
Molecular Weight311.88 g/mol
Exact Mass311.11
IUPAC NameN-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]heptan-2-amine
SMILESCCCCCC(C)NC(c1ccco1)c1ccc(Cl)s1
InChIInChI=1S/C16H22ClNOS/c1-3-4-5-7-12(2)18-16(13-8-6-11-19-13)14-9-10-15(17)20-14/h6,8-12,16,18H,3-5,7H2,1-2H3
InChIKeyATSUMVNXTJRVGX-UHFFFAOYSA-N
XLogP5.64
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.88
LogP ≤ 55.64
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-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]hexan-3-amine
CID 62117806
N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]octan-1-amine
CID 115566785
N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]but-3-yn-2-amine
CID 114415106
N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]pent-1-yn-3-amine
CID 114160682
N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-2-methylbutan-1-amine
CID 62694537
2-[[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]amino]propanamide
CID 43777111
2-[[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]amino]-N-propan-2-ylacetamide
CID 43777895
1-(5-chlorothiophen-2-yl)-N-[(5-ethylthiophen-2-yl)methyl]-1-(furan-2-yl)methanamine
CID 106009564
N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-4-ethylaniline
CID 43764328
N'-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]propane-1,3-diamine
CID 60895734
2-[[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]amino]-2-ethylpropane-1,3-diol
CID 107865040
N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104759481

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]heptan-2-amine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]heptan-2-amine (CID 43778058) is N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]heptan-2-amine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]heptan-2-amine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]heptan-2-amine is CCCCCC(C)NC(c1ccco1)c1ccc(Cl)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]heptan-2-amine?
The InChIKey is ATSUMVNXTJRVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNOS/c1-3-4-5-7-12(2)18-16(13-8-6-11-19-13)14-9-10-15(17)20-14/h6,8-12,16,18H,3-5,7H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]heptan-2-amine?
N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]heptan-2-amine has a molecular weight of 311.88 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]heptan-2-amine is sourced from PubChem (CID 43778058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).