N',N'-ditert-butyl-N-[3-(ditert-butylamino)propyl]propane-1,3-diamine

C22H49N3 — CID 18364447

IUPACN',N'-ditert-butyl-N-[3-(ditert-butylamino)propyl]propane-1,3-diamine
SMILESCC(C)(C)N(CCCNCCCN(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H49N3/c1-19(2,3)24(20(4,5)6)17-13-15-23-16-14-18-25(21(7,8)9)22(10,11)12/h23H,13-18H2,1-12H3
InChIKeyQBYFLZOGFKNQQN-UHFFFAOYSA-N
MW355.66 g/mol
LogP5.15
Rot. Bonds8

About N',N'-ditert-butyl-N-[3-(ditert-butylamino)propyl]propane-1,3-diamine

N',N'-ditert-butyl-N-[3-(ditert-butylamino)propyl]propane-1,3-diamine (PubChem CID 18364447) has the molecular formula C22H49N3 and a molecular weight of 355.66 g/mol. Its IUPAC name is N',N'-ditert-butyl-N-[3-(ditert-butylamino)propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-ditert-butyl-N-[3-(ditert-butylamino)propyl]propane-1,3-diamine
PubChem CID18364447
Molecular FormulaC22H49N3
Molecular Weight355.66 g/mol
Exact Mass355.39
IUPAC NameN',N'-ditert-butyl-N-[3-(ditert-butylamino)propyl]propane-1,3-diamine
SMILESCC(C)(C)N(CCCNCCCN(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H49N3/c1-19(2,3)24(20(4,5)6)17-13-15-23-16-14-18-25(21(7,8)9)22(10,11)12/h23H,13-18H2,1-12H3
InChIKeyQBYFLZOGFKNQQN-UHFFFAOYSA-N
XLogP5.15
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.66
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N',N'-ditert-butyl-N-[3-(ditert-butylamino)propyl]propane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N',N'-ditert-butyl-N-[3-(ditert-butylamino)propyl]propane-1,3-diamine?
The IUPAC name of N',N'-ditert-butyl-N-[3-(ditert-butylamino)propyl]propane-1,3-diamine (CID 18364447) is N',N'-ditert-butyl-N-[3-(ditert-butylamino)propyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-ditert-butyl-N-[3-(ditert-butylamino)propyl]propane-1,3-diamine?
The canonical SMILES for N',N'-ditert-butyl-N-[3-(ditert-butylamino)propyl]propane-1,3-diamine is CC(C)(C)N(CCCNCCCN(C(C)(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of N',N'-ditert-butyl-N-[3-(ditert-butylamino)propyl]propane-1,3-diamine?
The InChIKey is QBYFLZOGFKNQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H49N3/c1-19(2,3)24(20(4,5)6)17-13-15-23-16-14-18-25(21(7,8)9)22(10,11)12/h23H,13-18H2,1-12H3.
What are the key properties of N',N'-ditert-butyl-N-[3-(ditert-butylamino)propyl]propane-1,3-diamine?
N',N'-ditert-butyl-N-[3-(ditert-butylamino)propyl]propane-1,3-diamine has a molecular weight of 355.66 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-ditert-butyl-N-[3-(ditert-butylamino)propyl]propane-1,3-diamine is sourced from PubChem (CID 18364447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).