acetonitrile;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethyl]phenyl]ethyl]carbamate;1-[5-(chloromethyl)-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine

C67H81ClN12O4 — CID 158556643

About acetonitrile;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethyl]phenyl]ethyl]carbamate;1-[5-(chloromethyl)-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine

acetonitrile;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethyl]phenyl]ethyl]carbamate;1-[5-(chloromethyl)-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine (PubChem CID 158556643) has the molecular formula C67H81ClN12O4 and a molecular weight of 1153.92 g/mol. Its IUPAC name is acetonitrile;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethyl]phenyl]ethyl]carbamate;1-[5-(chloromethyl)-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine.

Molecular Properties

• Compound Name: acetonitrile;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethyl]phenyl]ethyl]carbamate;1-[5-(chloromethyl)-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
• PubChem CID: 158556643
• Molecular Formula: C67H81ClN12O4
• Molecular Weight: 1153.92 g/mol
• Exact Mass: 1152.62
• IUPAC Name: acetonitrile;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethyl]phenyl]ethyl]carbamate;1-[5-(chloromethyl)-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
• SMILES: CC#N.CC(C)(C)OC(=O)NCCc1ccc(CCc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1.CC(C)(C)OC(=O)NCCc1ccc(N)cc1.ClCc1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
• InChI: InChI=1S/C33H39N5O2.C19H19ClN4.C13H20N2O2.C2H3N/c1-33(2,3)40-32(39)36-21-18-27-12-10-26(11-13-27)14-15-28-16-17-31(37-22-28)25-38(23-29-8-4-6-19-34-29)24-30-9-5-7-20-35-30;20-11-16-7-8-19(23-12-16)15-24(13-17-5-1-3-9-21-17)14-18-6-2-4-10-22-18;1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10;1-2-3/h4-13,16-17,19-20,22H,14-15,18,21,23-25H2,1-3H3,(H,36,39);1-10,12H,11,13-15H2;4-7H,8-9,14H2,1-3H3,(H,15,16);1H3
• InChIKey: HQJLSUODKOXCQP-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 210.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.92
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethyl]phenyl]ethyl]carbamate;1-[5-(chloromethyl)-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?

The IUPAC name of acetonitrile;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethyl]phenyl]ethyl]carbamate;1-[5-(chloromethyl)-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine (CID 158556643) is acetonitrile;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethyl]phenyl]ethyl]carbamate;1-[5-(chloromethyl)-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine.

What is the SMILES notation for acetonitrile;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethyl]phenyl]ethyl]carbamate;1-[5-(chloromethyl)-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?

The canonical SMILES for acetonitrile;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethyl]phenyl]ethyl]carbamate;1-[5-(chloromethyl)-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine is CC#N.CC(C)(C)OC(=O)NCCc1ccc(CCc2ccc(CN(Cc3ccccn3)Cc3ccccn3)nc2)cc1.CC(C)(C)OC(=O)NCCc1ccc(N)cc1.ClCc1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.

What is the InChIKey of acetonitrile;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethyl]phenyl]ethyl]carbamate;1-[5-(chloromethyl)-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?

The InChIKey is HQJLSUODKOXCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O2.C19H19ClN4.C13H20N2O2.C2H3N/c1-33(2,3)40-32(39)36-21-18-27-12-10-26(11-13-27)14-15-28-16-17-31(37-22-28)25-38(23-29-8-4-6-19-34-29)24-30-9-5-7-20-35-30;20-11-16-7-8-19(23-12-16)15-24(13-17-5-1-3-9-21-17)14-18-6-2-4-10-22-18;1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10;1-2-3/h4-13,16-17,19-20,22H,14-15,18,21,23-25H2,1-3H3,(H,36,39);1-10,12H,11,13-15H2;4-7H,8-9,14H2,1-3H3,(H,15,16);1H3.

What are the key properties of acetonitrile;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethyl]phenyl]ethyl]carbamate;1-[5-(chloromethyl)-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?

acetonitrile;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethyl]phenyl]ethyl]carbamate;1-[5-(chloromethyl)-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine has a molecular weight of 1153.92 g/mol, XLogP of 12.61, 22 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate;tert-butyl N-[2-[4-[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]ethyl]phenyl]ethyl]carbamate;1-[5-(chloromethyl)-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 158556643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).