[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]-tert-butylcarbamic acid

C12H26N2O5 — CID 175409845

IUPAC[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(CC(O)CN(CCO)CCO)C(=O)O
InChIInChI=1S/C12H26N2O5/c1-12(2,3)14(11(18)19)9-10(17)8-13(4-6-15)5-7-16/h10,15-17H,4-9H2,1-3H3,(H,18,19)
InChIKeyJNQSNWYEBNMNHF-UHFFFAOYSA-N
MW278.35 g/mol
LogP-0.59
Rot. Bonds8

About [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]-tert-butylcarbamic acid

[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]-tert-butylcarbamic acid (PubChem CID 175409845) has the molecular formula C12H26N2O5 and a molecular weight of 278.35 g/mol. Its IUPAC name is [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]-tert-butylcarbamic acid
PubChem CID175409845
Molecular FormulaC12H26N2O5
Molecular Weight278.35 g/mol
Exact Mass278.18
IUPAC Name[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(CC(O)CN(CCO)CCO)C(=O)O
InChIInChI=1S/C12H26N2O5/c1-12(2,3)14(11(18)19)9-10(17)8-13(4-6-15)5-7-16/h10,15-17H,4-9H2,1-3H3,(H,18,19)
InChIKeyJNQSNWYEBNMNHF-UHFFFAOYSA-N
XLogP-0.59
TPSA104.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl-[3-[tert-butyl(carboxy)amino]-2-hydroxypropyl]carbamic acid
CID 138610691
(3-amino-2-hydroxypropyl)-tert-butylcarbamic acid
CID 86619449
tert-butyl-[(3S)-3-hydroxybutyl]carbamic acid
CID 87319200
tert-butyl-[(2S)-2-fluoro-3-hydroxypropyl]carbamic acid
CID 23567967
tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]carbamic acid
CID 90010746
[(2R)-2-aminopropyl]-tert-butylcarbamic acid
CID 97170149
acetic acid;1-[bis(2-hydroxyethyl)amino]propan-2-ol
CID 170839006
1-[decyl-[3-[decyl-[3-[decyl-[3-[dodecyl(2-hydroxyethyl)amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]amino]-2-hydroxypropyl]amino]-3-[dodecyl(2-hydroxyethyl)amino]propan-2-ol
CID 139686343
1-(2-amino-2-methylpropoxy)-3-[bis(2-hydroxyethyl)amino]propan-2-ol
CID 88894374
1-[bis(2-hydroxyethyl)amino]-3-(N-methylanilino)propan-2-ol
CID 117063243
2-[bis(2-hydroxyethyl)amino]ethanol;2-hydroxypropanoic acid;titanium
CID 87438440
1-[bis(2-hydroxyethyl)amino]-3-ethoxypropan-2-ol
CID 63932330

Frequently Asked Questions

What is the IUPAC name of [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]-tert-butylcarbamic acid?
The IUPAC name of [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]-tert-butylcarbamic acid (CID 175409845) is [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]-tert-butylcarbamic acid.
What is the SMILES notation for [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]-tert-butylcarbamic acid?
The canonical SMILES for [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]-tert-butylcarbamic acid is CC(C)(C)N(CC(O)CN(CCO)CCO)C(=O)O.
What is the InChIKey of [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]-tert-butylcarbamic acid?
The InChIKey is JNQSNWYEBNMNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O5/c1-12(2,3)14(11(18)19)9-10(17)8-13(4-6-15)5-7-16/h10,15-17H,4-9H2,1-3H3,(H,18,19).
What are the key properties of [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]-tert-butylcarbamic acid?
[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]-tert-butylcarbamic acid has a molecular weight of 278.35 g/mol, XLogP of -0.59, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl]-tert-butylcarbamic acid is sourced from PubChem (CID 175409845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).