1-[bis(4-aminobutyl)amino]-3-(hydroxymethoxy)propan-2-ol

C12H29N3O3 — CID 88912044

IUPAC1-[bis(4-aminobutyl)amino]-3-(hydroxymethoxy)propan-2-ol
SMILESNCCCCN(CCCCN)CC(O)COCO
InChIInChI=1S/C12H29N3O3/c13-5-1-3-7-15(8-4-2-6-14)9-12(17)10-18-11-16/h12,16-17H,1-11,13-14H2
InChIKeyIHDCKYHLSZONIS-UHFFFAOYSA-N
MW263.38 g/mol
LogP-0.91
Rot. Bonds13

About 1-[bis(4-aminobutyl)amino]-3-(hydroxymethoxy)propan-2-ol

1-[bis(4-aminobutyl)amino]-3-(hydroxymethoxy)propan-2-ol (PubChem CID 88912044) has the molecular formula C12H29N3O3 and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-[bis(4-aminobutyl)amino]-3-(hydroxymethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[bis(4-aminobutyl)amino]-3-(hydroxymethoxy)propan-2-ol
PubChem CID88912044
Molecular FormulaC12H29N3O3
Molecular Weight263.38 g/mol
Exact Mass263.22
IUPAC Name1-[bis(4-aminobutyl)amino]-3-(hydroxymethoxy)propan-2-ol
SMILESNCCCCN(CCCCN)CC(O)COCO
InChIInChI=1S/C12H29N3O3/c13-5-1-3-7-15(8-4-2-6-14)9-12(17)10-18-11-16/h12,16-17H,1-11,13-14H2
InChIKeyIHDCKYHLSZONIS-UHFFFAOYSA-N
XLogP-0.91
TPSA104.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-[bis(4-aminobutyl)amino]-3-(hydroxymethoxy)propan-2-ol?
The IUPAC name of 1-[bis(4-aminobutyl)amino]-3-(hydroxymethoxy)propan-2-ol (CID 88912044) is 1-[bis(4-aminobutyl)amino]-3-(hydroxymethoxy)propan-2-ol.
What is the SMILES notation for 1-[bis(4-aminobutyl)amino]-3-(hydroxymethoxy)propan-2-ol?
The canonical SMILES for 1-[bis(4-aminobutyl)amino]-3-(hydroxymethoxy)propan-2-ol is NCCCCN(CCCCN)CC(O)COCO.
What is the InChIKey of 1-[bis(4-aminobutyl)amino]-3-(hydroxymethoxy)propan-2-ol?
The InChIKey is IHDCKYHLSZONIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N3O3/c13-5-1-3-7-15(8-4-2-6-14)9-12(17)10-18-11-16/h12,16-17H,1-11,13-14H2.
What are the key properties of 1-[bis(4-aminobutyl)amino]-3-(hydroxymethoxy)propan-2-ol?
1-[bis(4-aminobutyl)amino]-3-(hydroxymethoxy)propan-2-ol has a molecular weight of 263.38 g/mol, XLogP of -0.91, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-aminobutyl)amino]-3-(hydroxymethoxy)propan-2-ol is sourced from PubChem (CID 88912044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).