(4-chloronaphthalen-1-yl)-(2,4,5-trimethylfuran-3-yl)methanamine

C18H18ClNO — CID 79591905

IUPAC(4-chloronaphthalen-1-yl)-(2,4,5-trimethylfuran-3-yl)methanamine
SMILESCc1oc(C)c(C(N)c2ccc(Cl)c3ccccc23)c1C
InChIInChI=1S/C18H18ClNO/c1-10-11(2)21-12(3)17(10)18(20)15-8-9-16(19)14-7-5-4-6-13(14)15/h4-9,18H,20H2,1-3H3
InChIKeyLNHVFIXMPMMAMD-UHFFFAOYSA-N
MW299.80 g/mol
LogP5.06
Rot. Bonds2

About (4-chloronaphthalen-1-yl)-(2,4,5-trimethylfuran-3-yl)methanamine

(4-chloronaphthalen-1-yl)-(2,4,5-trimethylfuran-3-yl)methanamine (PubChem CID 79591905) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is (4-chloronaphthalen-1-yl)-(2,4,5-trimethylfuran-3-yl)methanamine.

Molecular Properties

Compound Name(4-chloronaphthalen-1-yl)-(2,4,5-trimethylfuran-3-yl)methanamine
PubChem CID79591905
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name(4-chloronaphthalen-1-yl)-(2,4,5-trimethylfuran-3-yl)methanamine
SMILESCc1oc(C)c(C(N)c2ccc(Cl)c3ccccc23)c1C
InChIInChI=1S/C18H18ClNO/c1-10-11(2)21-12(3)17(10)18(20)15-8-9-16(19)14-7-5-4-6-13(14)15/h4-9,18H,20H2,1-3H3
InChIKeyLNHVFIXMPMMAMD-UHFFFAOYSA-N
XLogP5.06
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.80
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-chloronaphthalen-1-yl)-(2,4,5-trimethylfuran-3-yl)methanamine?
The IUPAC name of (4-chloronaphthalen-1-yl)-(2,4,5-trimethylfuran-3-yl)methanamine (CID 79591905) is (4-chloronaphthalen-1-yl)-(2,4,5-trimethylfuran-3-yl)methanamine.
What is the SMILES notation for (4-chloronaphthalen-1-yl)-(2,4,5-trimethylfuran-3-yl)methanamine?
The canonical SMILES for (4-chloronaphthalen-1-yl)-(2,4,5-trimethylfuran-3-yl)methanamine is Cc1oc(C)c(C(N)c2ccc(Cl)c3ccccc23)c1C.
What is the InChIKey of (4-chloronaphthalen-1-yl)-(2,4,5-trimethylfuran-3-yl)methanamine?
The InChIKey is LNHVFIXMPMMAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-10-11(2)21-12(3)17(10)18(20)15-8-9-16(19)14-7-5-4-6-13(14)15/h4-9,18H,20H2,1-3H3.
What are the key properties of (4-chloronaphthalen-1-yl)-(2,4,5-trimethylfuran-3-yl)methanamine?
(4-chloronaphthalen-1-yl)-(2,4,5-trimethylfuran-3-yl)methanamine has a molecular weight of 299.80 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloronaphthalen-1-yl)-(2,4,5-trimethylfuran-3-yl)methanamine is sourced from PubChem (CID 79591905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).