N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-4-propan-2-yloxybutan-1-amine

C16H22ClNO2S — CID 106007751

IUPACN-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-4-propan-2-yloxybutan-1-amine
SMILESCC(C)OCCCCNC(c1ccco1)c1ccc(Cl)s1
InChIInChI=1S/C16H22ClNO2S/c1-12(2)19-10-4-3-9-18-16(13-6-5-11-20-13)14-7-8-15(17)21-14/h5-8,11-12,16,18H,3-4,9-10H2,1-2H3
InChIKeyYHQWATGDDZTHOG-UHFFFAOYSA-N
MW327.88 g/mol
LogP4.88
Rot. Bonds9

About N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-4-propan-2-yloxybutan-1-amine

N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-4-propan-2-yloxybutan-1-amine (PubChem CID 106007751) has the molecular formula C16H22ClNO2S and a molecular weight of 327.88 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-4-propan-2-yloxybutan-1-amine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-4-propan-2-yloxybutan-1-amine
PubChem CID106007751
Molecular FormulaC16H22ClNO2S
Molecular Weight327.88 g/mol
Exact Mass327.11
IUPAC NameN-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-4-propan-2-yloxybutan-1-amine
SMILESCC(C)OCCCCNC(c1ccco1)c1ccc(Cl)s1
InChIInChI=1S/C16H22ClNO2S/c1-12(2)19-10-4-3-9-18-16(13-6-5-11-20-13)14-7-8-15(17)21-14/h5-8,11-12,16,18H,3-4,9-10H2,1-2H3
InChIKeyYHQWATGDDZTHOG-UHFFFAOYSA-N
XLogP4.88
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]octan-1-amine
CID 115566785
N'-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]propane-1,3-diamine
CID 60895734
N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-2-methylbutan-1-amine
CID 62694537
N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104759481
N-[1-(furan-2-yl)propyl]-4-propan-2-yloxybutan-1-amine
CID 106007637
2-[[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]amino]-N-propan-2-ylacetamide
CID 43777895
N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-2-cyclopentylethanamine
CID 63450559
2-[[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]amino]-N-ethylethanesulfonamide
CID 106334631
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]heptan-2-amine
CID 43778058
3-[[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]amino]-2,2-dimethylpropan-1-ol
CID 115359136
N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-2-thiomorpholin-4-ylethanamine
CID 106324998

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-4-propan-2-yloxybutan-1-amine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-4-propan-2-yloxybutan-1-amine (CID 106007751) is N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-4-propan-2-yloxybutan-1-amine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-4-propan-2-yloxybutan-1-amine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-4-propan-2-yloxybutan-1-amine is CC(C)OCCCCNC(c1ccco1)c1ccc(Cl)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-4-propan-2-yloxybutan-1-amine?
The InChIKey is YHQWATGDDZTHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2S/c1-12(2)19-10-4-3-9-18-16(13-6-5-11-20-13)14-7-8-15(17)21-14/h5-8,11-12,16,18H,3-4,9-10H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-4-propan-2-yloxybutan-1-amine?
N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-4-propan-2-yloxybutan-1-amine has a molecular weight of 327.88 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]-4-propan-2-yloxybutan-1-amine is sourced from PubChem (CID 106007751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).