3-[bis(3-chloro-2-hydroxypropyl)amino]butan-1-ol

C10H21Cl2NO3 — CID 142057138

IUPAC3-[bis(3-chloro-2-hydroxypropyl)amino]butan-1-ol
SMILESCC(CCO)N(CC(O)CCl)CC(O)CCl
InChIInChI=1S/C10H21Cl2NO3/c1-8(2-3-14)13(6-9(15)4-11)7-10(16)5-12/h8-10,14-16H,2-7H2,1H3
InChIKeyCNMYROVJRZNZCH-UHFFFAOYSA-N
MW274.19 g/mol
LogP0.26
Rot. Bonds9

About 3-[bis(3-chloro-2-hydroxypropyl)amino]butan-1-ol

3-[bis(3-chloro-2-hydroxypropyl)amino]butan-1-ol (PubChem CID 142057138) has the molecular formula C10H21Cl2NO3 and a molecular weight of 274.19 g/mol. Its IUPAC name is 3-[bis(3-chloro-2-hydroxypropyl)amino]butan-1-ol.

Molecular Properties

Compound Name3-[bis(3-chloro-2-hydroxypropyl)amino]butan-1-ol
PubChem CID142057138
Molecular FormulaC10H21Cl2NO3
Molecular Weight274.19 g/mol
Exact Mass273.09
IUPAC Name3-[bis(3-chloro-2-hydroxypropyl)amino]butan-1-ol
SMILESCC(CCO)N(CC(O)CCl)CC(O)CCl
InChIInChI=1S/C10H21Cl2NO3/c1-8(2-3-14)13(6-9(15)4-11)7-10(16)5-12/h8-10,14-16H,2-7H2,1H3
InChIKeyCNMYROVJRZNZCH-UHFFFAOYSA-N
XLogP0.26
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-chlorobutane-1,3-diol
CID 7021080
1-chloro-3-[pentyl(propan-2-yl)amino]propan-2-ol
CID 112561466
bis(1-chloro-3-(dimethylamino)propan-2-ol);propane;dihydrochloride
CID 173321209
1-chloro-3-[ethyl(3-hydroxypropyl)amino]propan-2-ol
CID 59110283
1-chloro-3-[cyclopropylmethyl(propan-2-yl)amino]propan-2-ol
CID 112561477
(3S)-4-[(3S)-4-chloro-3-hydroxybutoxy]butane-1,3-diol
CID 163197474
chloroform;3-methylbutan-1-ol
CID 173101838
ethane;3-methylbutan-1-ol;propane
CID 163391548
butane-1,3-diol;ethanol
CID 88835658
butan-1-ol;dichloromethane;3-methylbutan-1-ol
CID 174966055
1-chloro-3-[methyl(pentyl)amino]propan-2-ol
CID 112561245
butane-1,3-diol
CID 159666523

Frequently Asked Questions

What is the IUPAC name of 3-[bis(3-chloro-2-hydroxypropyl)amino]butan-1-ol?
The IUPAC name of 3-[bis(3-chloro-2-hydroxypropyl)amino]butan-1-ol (CID 142057138) is 3-[bis(3-chloro-2-hydroxypropyl)amino]butan-1-ol.
What is the SMILES notation for 3-[bis(3-chloro-2-hydroxypropyl)amino]butan-1-ol?
The canonical SMILES for 3-[bis(3-chloro-2-hydroxypropyl)amino]butan-1-ol is CC(CCO)N(CC(O)CCl)CC(O)CCl.
What is the InChIKey of 3-[bis(3-chloro-2-hydroxypropyl)amino]butan-1-ol?
The InChIKey is CNMYROVJRZNZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21Cl2NO3/c1-8(2-3-14)13(6-9(15)4-11)7-10(16)5-12/h8-10,14-16H,2-7H2,1H3.
What are the key properties of 3-[bis(3-chloro-2-hydroxypropyl)amino]butan-1-ol?
3-[bis(3-chloro-2-hydroxypropyl)amino]butan-1-ol has a molecular weight of 274.19 g/mol, XLogP of 0.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(3-chloro-2-hydroxypropyl)amino]butan-1-ol is sourced from PubChem (CID 142057138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).