1-chloro-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propan-2-ol

C14H18ClNO3 — CID 168641010

IUPAC1-chloro-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propan-2-ol
SMILESOC(CCl)CNc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C14H18ClNO3/c15-8-11(17)9-16-10-3-4-12-13(7-10)19-14(18-12)5-1-2-6-14/h3-4,7,11,16-17H,1-2,5-6,8-9H2
InChIKeyBZLRFGQLDOSNPR-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.74
Rot. Bonds4

About 1-chloro-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propan-2-ol

1-chloro-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propan-2-ol (PubChem CID 168641010) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 1-chloro-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propan-2-ol
PubChem CID168641010
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name1-chloro-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propan-2-ol
SMILESOC(CCl)CNc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C14H18ClNO3/c15-8-11(17)9-16-10-3-4-12-13(7-10)19-14(18-12)5-1-2-6-14/h3-4,7,11,16-17H,1-2,5-6,8-9H2
InChIKeyBZLRFGQLDOSNPR-UHFFFAOYSA-N
XLogP2.74
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]propan-2-ol
CID 168640059
2-chloro-2-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 166428021
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylformamide
CID 168651221
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea
CID 46786136
2-amino-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylethanol
CID 117376316
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 78785716
2-(4-hydroxyphenyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 78837912
1-chloro-3-(3-chloro-4-pyrrolidin-1-ylanilino)propan-2-ol
CID 168637936
2-chloro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyridine-3-carboxamide
CID 26757505
3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutane-1-sulfonamide
CID 56532304
1-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]cyclohexan-1-ol
CID 60896395

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propan-2-ol?
The IUPAC name of 1-chloro-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propan-2-ol (CID 168641010) is 1-chloro-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propan-2-ol?
The canonical SMILES for 1-chloro-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propan-2-ol is OC(CCl)CNc1ccc2c(c1)OC1(CCCC1)O2.
What is the InChIKey of 1-chloro-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propan-2-ol?
The InChIKey is BZLRFGQLDOSNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c15-8-11(17)9-16-10-3-4-12-13(7-10)19-14(18-12)5-1-2-6-14/h3-4,7,11,16-17H,1-2,5-6,8-9H2.
What are the key properties of 1-chloro-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propan-2-ol?
1-chloro-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propan-2-ol has a molecular weight of 283.75 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propan-2-ol is sourced from PubChem (CID 168641010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).