4-(aminomethyl)aniline;N-[(4-aminophenyl)methyl]-4-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide;1-deuterio-3-sulfanylpropan-1-one;(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;methane

C47H79N7O11S2 — CID 160912138

About 4-(aminomethyl)aniline;N-[(4-aminophenyl)methyl]-4-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide;1-deuterio-3-sulfanylpropan-1-one;(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;methane

4-(aminomethyl)aniline;N-[(4-aminophenyl)methyl]-4-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide;1-deuterio-3-sulfanylpropan-1-one;(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;methane (PubChem CID 160912138) has the molecular formula C47H79N7O11S2 and a molecular weight of 984.33 g/mol. Its IUPAC name is 4-(aminomethyl)aniline;N-[(4-aminophenyl)methyl]-4-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide;1-deuterio-3-sulfanylpropan-1-one;(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;methane.

Molecular Properties

• Compound Name: 4-(aminomethyl)aniline;N-[(4-aminophenyl)methyl]-4-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide;1-deuterio-3-sulfanylpropan-1-one;(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;methane
• PubChem CID: 160912138
• Molecular Formula: C47H79N7O11S2
• Molecular Weight: 984.33 g/mol
• Exact Mass: 983.54
• IUPAC Name: 4-(aminomethyl)aniline;N-[(4-aminophenyl)methyl]-4-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide;1-deuterio-3-sulfanylpropan-1-one;(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;methane
• SMILES: C.C.C.C.C.C.C.NCc1ccc(N)cc1.O=C(CCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.[2H]C(=O)CCS.[2H]C(=O)CCSC1CC(=O)N(CCCC(=O)NCc2ccc(N)cc2)C1=O
• InChI: InChI=1S/C18H23N3O4S.C12H12N2O6.C7H10N2.C3H6OS.7CH4/c19-14-6-4-13(5-7-14)12-20-16(23)3-1-8-21-17(24)11-15(18(21)25)26-10-2-9-22;15-8-3-4-9(16)13(8)7-1-2-12(19)20-14-10(17)5-6-11(14)18;8-5-6-1-3-7(9)4-2-6;4-2-1-3-5;;;;;;;/h4-7,9,15H,1-3,8,10-12,19H2,(H,20,23);3-4H,1-2,5-7H2;1-4H,5,8-9H2;2,5H,1,3H2;7*1H4/i9D;;;2D
• InChIKey: SQXTUAIZDOISRX-NVACAQBKSA-N
• XLogP: 6.10
• TPSA: 279.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.33
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)aniline;N-[(4-aminophenyl)methyl]-4-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide;1-deuterio-3-sulfanylpropan-1-one;(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;methane?

The IUPAC name of 4-(aminomethyl)aniline;N-[(4-aminophenyl)methyl]-4-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide;1-deuterio-3-sulfanylpropan-1-one;(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;methane (CID 160912138) is 4-(aminomethyl)aniline;N-[(4-aminophenyl)methyl]-4-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide;1-deuterio-3-sulfanylpropan-1-one;(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;methane.

What is the SMILES notation for 4-(aminomethyl)aniline;N-[(4-aminophenyl)methyl]-4-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide;1-deuterio-3-sulfanylpropan-1-one;(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;methane?

The canonical SMILES for 4-(aminomethyl)aniline;N-[(4-aminophenyl)methyl]-4-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide;1-deuterio-3-sulfanylpropan-1-one;(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;methane is C.C.C.C.C.C.C.NCc1ccc(N)cc1.O=C(CCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.[2H]C(=O)CCS.[2H]C(=O)CCSC1CC(=O)N(CCCC(=O)NCc2ccc(N)cc2)C1=O.

What is the InChIKey of 4-(aminomethyl)aniline;N-[(4-aminophenyl)methyl]-4-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide;1-deuterio-3-sulfanylpropan-1-one;(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;methane?

The InChIKey is SQXTUAIZDOISRX-NVACAQBKSA-N. The full InChI is InChI=1S/C18H23N3O4S.C12H12N2O6.C7H10N2.C3H6OS.7CH4/c19-14-6-4-13(5-7-14)12-20-16(23)3-1-8-21-17(24)11-15(18(21)25)26-10-2-9-22;15-8-3-4-9(16)13(8)7-1-2-12(19)20-14-10(17)5-6-11(14)18;8-5-6-1-3-7(9)4-2-6;4-2-1-3-5;;;;;;;/h4-7,9,15H,1-3,8,10-12,19H2,(H,20,23);3-4H,1-2,5-7H2;1-4H,5,8-9H2;2,5H,1,3H2;7*1H4/i9D;;;2D;;;;;;;.

What are the key properties of 4-(aminomethyl)aniline;N-[(4-aminophenyl)methyl]-4-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide;1-deuterio-3-sulfanylpropan-1-one;(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;methane?

4-(aminomethyl)aniline;N-[(4-aminophenyl)methyl]-4-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide;1-deuterio-3-sulfanylpropan-1-one;(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;methane has a molecular weight of 984.33 g/mol, XLogP of 6.10, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)aniline;N-[(4-aminophenyl)methyl]-4-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide;1-deuterio-3-sulfanylpropan-1-one;(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;methane is sourced from PubChem (CID 160912138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).