2-[[aminomethyl-(4-propan-2-ylnaphthalen-1-yl)amino]methylsulfanyl]propanal

C18H24N2OS — CID 143955169

IUPAC2-[[aminomethyl-(4-propan-2-ylnaphthalen-1-yl)amino]methylsulfanyl]propanal
SMILESCC(C=O)SCN(CN)c1ccc(C(C)C)c2ccccc12
InChIInChI=1S/C18H24N2OS/c1-13(2)15-8-9-18(17-7-5-4-6-16(15)17)20(11-19)12-22-14(3)10-21/h4-10,13-14H,11-12,19H2,1-3H3
InChIKeyGCAOPCRDFPEHQG-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.96
Rot. Bonds7

About 2-[[aminomethyl-(4-propan-2-ylnaphthalen-1-yl)amino]methylsulfanyl]propanal

2-[[aminomethyl-(4-propan-2-ylnaphthalen-1-yl)amino]methylsulfanyl]propanal (PubChem CID 143955169) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 2-[[aminomethyl-(4-propan-2-ylnaphthalen-1-yl)amino]methylsulfanyl]propanal.

Molecular Properties

Compound Name2-[[aminomethyl-(4-propan-2-ylnaphthalen-1-yl)amino]methylsulfanyl]propanal
PubChem CID143955169
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name2-[[aminomethyl-(4-propan-2-ylnaphthalen-1-yl)amino]methylsulfanyl]propanal
SMILESCC(C=O)SCN(CN)c1ccc(C(C)C)c2ccccc12
InChIInChI=1S/C18H24N2OS/c1-13(2)15-8-9-18(17-7-5-4-6-16(15)17)20(11-19)12-22-14(3)10-21/h4-10,13-14H,11-12,19H2,1-3H3
InChIKeyGCAOPCRDFPEHQG-UHFFFAOYSA-N
XLogP3.96
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[aminomethyl-(4-propan-2-ylnaphthalen-1-yl)amino]methylsulfanyl]propanal?
The IUPAC name of 2-[[aminomethyl-(4-propan-2-ylnaphthalen-1-yl)amino]methylsulfanyl]propanal (CID 143955169) is 2-[[aminomethyl-(4-propan-2-ylnaphthalen-1-yl)amino]methylsulfanyl]propanal.
What is the SMILES notation for 2-[[aminomethyl-(4-propan-2-ylnaphthalen-1-yl)amino]methylsulfanyl]propanal?
The canonical SMILES for 2-[[aminomethyl-(4-propan-2-ylnaphthalen-1-yl)amino]methylsulfanyl]propanal is CC(C=O)SCN(CN)c1ccc(C(C)C)c2ccccc12.
What is the InChIKey of 2-[[aminomethyl-(4-propan-2-ylnaphthalen-1-yl)amino]methylsulfanyl]propanal?
The InChIKey is GCAOPCRDFPEHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-13(2)15-8-9-18(17-7-5-4-6-16(15)17)20(11-19)12-22-14(3)10-21/h4-10,13-14H,11-12,19H2,1-3H3.
What are the key properties of 2-[[aminomethyl-(4-propan-2-ylnaphthalen-1-yl)amino]methylsulfanyl]propanal?
2-[[aminomethyl-(4-propan-2-ylnaphthalen-1-yl)amino]methylsulfanyl]propanal has a molecular weight of 316.47 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[aminomethyl-(4-propan-2-ylnaphthalen-1-yl)amino]methylsulfanyl]propanal is sourced from PubChem (CID 143955169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).