1-[4-[4-[4-[4-(4-aminobutoxy)butylamino]butoxymethylamino]butoxy]butylamino]-3-chloropropan-2-ol

C24H53ClN4O4 — CID 165099124

IUPAC1-[4-[4-[4-[4-(4-aminobutoxy)butylamino]butoxymethylamino]butoxy]butylamino]-3-chloropropan-2-ol
SMILESNCCCCOCCCCNCCCCOCNCCCCOCCCCNCC(O)CCl
InChIInChI=1S/C24H53ClN4O4/c25-21-24(30)22-28-14-4-8-18-32-19-9-5-15-29-23-33-20-10-3-13-27-12-2-7-17-31-16-6-1-11-26/h24,27-30H,1-23,26H2
InChIKeyNJDOZKCKDBJTMA-UHFFFAOYSA-N
MW497.17 g/mol
LogP2.22
Rot. Bonds29

About 1-[4-[4-[4-[4-(4-aminobutoxy)butylamino]butoxymethylamino]butoxy]butylamino]-3-chloropropan-2-ol

1-[4-[4-[4-[4-(4-aminobutoxy)butylamino]butoxymethylamino]butoxy]butylamino]-3-chloropropan-2-ol (PubChem CID 165099124) has the molecular formula C24H53ClN4O4 and a molecular weight of 497.17 g/mol. Its IUPAC name is 1-[4-[4-[4-[4-(4-aminobutoxy)butylamino]butoxymethylamino]butoxy]butylamino]-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-[4-[4-[4-[4-(4-aminobutoxy)butylamino]butoxymethylamino]butoxy]butylamino]-3-chloropropan-2-ol
PubChem CID165099124
Molecular FormulaC24H53ClN4O4
Molecular Weight497.17 g/mol
Exact Mass496.38
IUPAC Name1-[4-[4-[4-[4-(4-aminobutoxy)butylamino]butoxymethylamino]butoxy]butylamino]-3-chloropropan-2-ol
SMILESNCCCCOCCCCNCCCCOCNCCCCOCCCCNCC(O)CCl
InChIInChI=1S/C24H53ClN4O4/c25-21-24(30)22-28-14-4-8-18-32-19-9-5-15-29-23-33-20-10-3-13-27-12-2-7-17-31-16-6-1-11-26/h24,27-30H,1-23,26H2
InChIKeyNJDOZKCKDBJTMA-UHFFFAOYSA-N
XLogP2.22
TPSA110.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.17
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[4-[4-(4-aminobutoxy)butylamino]butoxymethylamino]butoxy]butylamino]-3-chloropropan-2-ol 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 1-[4-[4-[4-[4-(4-aminobutoxy)butylamino]butoxymethylamino]butoxy]butylamino]-3-chloropropan-2-ol?
The IUPAC name of 1-[4-[4-[4-[4-(4-aminobutoxy)butylamino]butoxymethylamino]butoxy]butylamino]-3-chloropropan-2-ol (CID 165099124) is 1-[4-[4-[4-[4-(4-aminobutoxy)butylamino]butoxymethylamino]butoxy]butylamino]-3-chloropropan-2-ol.
What is the SMILES notation for 1-[4-[4-[4-[4-(4-aminobutoxy)butylamino]butoxymethylamino]butoxy]butylamino]-3-chloropropan-2-ol?
The canonical SMILES for 1-[4-[4-[4-[4-(4-aminobutoxy)butylamino]butoxymethylamino]butoxy]butylamino]-3-chloropropan-2-ol is NCCCCOCCCCNCCCCOCNCCCCOCCCCNCC(O)CCl.
What is the InChIKey of 1-[4-[4-[4-[4-(4-aminobutoxy)butylamino]butoxymethylamino]butoxy]butylamino]-3-chloropropan-2-ol?
The InChIKey is NJDOZKCKDBJTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H53ClN4O4/c25-21-24(30)22-28-14-4-8-18-32-19-9-5-15-29-23-33-20-10-3-13-27-12-2-7-17-31-16-6-1-11-26/h24,27-30H,1-23,26H2.
What are the key properties of 1-[4-[4-[4-[4-(4-aminobutoxy)butylamino]butoxymethylamino]butoxy]butylamino]-3-chloropropan-2-ol?
1-[4-[4-[4-[4-(4-aminobutoxy)butylamino]butoxymethylamino]butoxy]butylamino]-3-chloropropan-2-ol has a molecular weight of 497.17 g/mol, XLogP of 2.22, 29 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[4-(4-aminobutoxy)butylamino]butoxymethylamino]butoxy]butylamino]-3-chloropropan-2-ol is sourced from PubChem (CID 165099124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).