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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Related Compounds

1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol
CID 59095622
1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol
CID 71359787
1-[bis(2-hydroxyethyl)amino]-3-ethoxypropan-2-ol
CID 63932330
(5R)-6-[2-aminoethyl(5,6-dihydroxyhexyl)amino]hexane-1,2,5-triol
CID 169110139
1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol
CID 170444415
1-[2-aminoethyl-[2-hydroxy-3-(3-trihydroxysilylpropoxy)propyl]amino]-3-(3-trihydroxysilylpropoxy)propan-2-ol
CID 58412214
1-butoxy-3-[2-hydroxyethyl(propyl)amino]propan-2-ol
CID 107263779
1-(2-methoxyethoxy)-3-[2-methoxyethyl(3-methoxypropyl)amino]propan-2-ol
CID 106991901
1-(2-amino-2-methylpropoxy)-3-[bis(2-hydroxyethyl)amino]propan-2-ol
CID 88894374
N'-(3-aminopropyl)-N'-(2-methylpropyl)butane-1,4-diamine
CID 86269595
1-[bis(3-aminopropyl)amino]propan-2-ol
CID 88627199
1-[bis(2-hydroxyethyl)amino]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol
CID 129270703

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).