1-chloro-3-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]propan-2-ol

C14H29ClN2O3 — CID 163618644

IUPAC1-chloro-3-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]propan-2-ol
SMILESOC(CCl)CNCCCCOCCCCNCC1CO1
InChIInChI=1S/C14H29ClN2O3/c15-9-13(18)10-16-5-1-3-7-19-8-4-2-6-17-11-14-12-20-14/h13-14,16-18H,1-12H2
InChIKeyHMEOSZCCRNHYIY-UHFFFAOYSA-N
MW308.85 g/mol
LogP0.74
Rot. Bonds15

About 1-chloro-3-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]propan-2-ol

1-chloro-3-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]propan-2-ol (PubChem CID 163618644) has the molecular formula C14H29ClN2O3 and a molecular weight of 308.85 g/mol. Its IUPAC name is 1-chloro-3-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]propan-2-ol
PubChem CID163618644
Molecular FormulaC14H29ClN2O3
Molecular Weight308.85 g/mol
Exact Mass308.19
IUPAC Name1-chloro-3-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]propan-2-ol
SMILESOC(CCl)CNCCCCOCCCCNCC1CO1
InChIInChI=1S/C14H29ClN2O3/c15-9-13(18)10-16-5-1-3-7-19-8-4-2-6-17-11-14-12-20-14/h13-14,16-18H,1-12H2
InChIKeyHMEOSZCCRNHYIY-UHFFFAOYSA-N
XLogP0.74
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]propan-2-ol?
The IUPAC name of 1-chloro-3-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]propan-2-ol (CID 163618644) is 1-chloro-3-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]propan-2-ol is OC(CCl)CNCCCCOCCCCNCC1CO1.
What is the InChIKey of 1-chloro-3-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]propan-2-ol?
The InChIKey is HMEOSZCCRNHYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29ClN2O3/c15-9-13(18)10-16-5-1-3-7-19-8-4-2-6-17-11-14-12-20-14/h13-14,16-18H,1-12H2.
What are the key properties of 1-chloro-3-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]propan-2-ol?
1-chloro-3-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]propan-2-ol has a molecular weight of 308.85 g/mol, XLogP of 0.74, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-[4-(oxiran-2-ylmethylamino)butoxy]butylamino]propan-2-ol is sourced from PubChem (CID 163618644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).