butan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate

C12H26N2O4 — CID 155482993

IUPACbutan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate
SMILESCCC(C)OC(=O)NCCCN(CCO)CCO
InChIInChI=1S/C12H26N2O4/c1-3-11(2)18-12(17)13-5-4-6-14(7-9-15)8-10-16/h11,15-16H,3-10H2,1-2H3,(H,13,17)
InChIKeyCVKVDBHSUOFYTJ-UHFFFAOYSA-N
MW262.35 g/mol
LogP0.19
Rot. Bonds10

About butan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate

butan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate (PubChem CID 155482993) has the molecular formula C12H26N2O4 and a molecular weight of 262.35 g/mol. Its IUPAC name is butan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate.

Molecular Properties

Compound Namebutan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate
PubChem CID155482993
Molecular FormulaC12H26N2O4
Molecular Weight262.35 g/mol
Exact Mass262.19
IUPAC Namebutan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate
SMILESCCC(C)OC(=O)NCCCN(CCO)CCO
InChIInChI=1S/C12H26N2O4/c1-3-11(2)18-12(17)13-5-4-6-14(7-9-15)8-10-16/h11,15-16H,3-10H2,1-2H3,(H,13,17)
InChIKeyCVKVDBHSUOFYTJ-UHFFFAOYSA-N
XLogP0.19
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-(2-hydroxypropyl)carbamate
CID 9920508
1-Hydroxypropan-2-yl (3-(bis(2-hydroxyethyl)amino)propyl)carbamate
CID 170900681
2-Hydroxypropyl (3-(bis(2-hydroxyethyl)amino)propyl)carbamate
CID 170901253
N-Boc-(S)-1-amino-2-propanol
CID 11789722
tert-butyl N-{3-[(tert-butoxycarbonyl)amino]-2-hydroxypropyl}carbamate
CID 375632
Carbamic acid, (2-hydroxypropyl)-, compd. with 1-amino-2-propanol (1:1)
CID 139597314
tert-butyl N-(3-amino-2-hydroxypropyl)carbamate
CID 10511887
tert-butyl N-(2-((2-hydroxyethyl)(methyl)amino)ethyl)carbamate
CID 15933188
tert-butyl N-(2-hydroxy-3-(methylamino)propyl)carbamate
CID 58981742
[3-(2-Hydroxy-ethylamino)-propyl]-carbamic acid tert-butyl ester
CID 59224684
tert-butyl N-[2-hydroxy-3-(methylamino)propyl]-N-methylcarbamate
CID 84683868
tert-butyl N-((2S)-3-amino-2-hydroxypropyl)carbamate
CID 86639750

Frequently Asked Questions

What is the IUPAC name of butan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate?
The IUPAC name of butan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate (CID 155482993) is butan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate.
What is the SMILES notation for butan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate?
The canonical SMILES for butan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate is CCC(C)OC(=O)NCCCN(CCO)CCO.
What is the InChIKey of butan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate?
The InChIKey is CVKVDBHSUOFYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O4/c1-3-11(2)18-12(17)13-5-4-6-14(7-9-15)8-10-16/h11,15-16H,3-10H2,1-2H3,(H,13,17).
What are the key properties of butan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate?
butan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate has a molecular weight of 262.35 g/mol, XLogP of 0.19, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl N-[3-[bis(2-hydroxyethyl)amino]propyl]carbamate is sourced from PubChem (CID 155482993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).