1-[3-(chloromethyl)phenyl]-4-(methylamino)butane-1,2-diol

C12H18ClNO2 — CID 171889742

IUPAC1-[3-(chloromethyl)phenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cccc(CCl)c1
InChIInChI=1S/C12H18ClNO2/c1-14-6-5-11(15)12(16)10-4-2-3-9(7-10)8-13/h2-4,7,11-12,14-16H,5-6,8H2,1H3
InChIKeyNUDIRSGZNXQKFC-UHFFFAOYSA-N
MW243.73 g/mol
LogP1.43
Rot. Bonds6

About 1-[3-(chloromethyl)phenyl]-4-(methylamino)butane-1,2-diol

1-[3-(chloromethyl)phenyl]-4-(methylamino)butane-1,2-diol (PubChem CID 171889742) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 1-[3-(chloromethyl)phenyl]-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-[3-(chloromethyl)phenyl]-4-(methylamino)butane-1,2-diol
PubChem CID171889742
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name1-[3-(chloromethyl)phenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cccc(CCl)c1
InChIInChI=1S/C12H18ClNO2/c1-14-6-5-11(15)12(16)10-4-2-3-9(7-10)8-13/h2-4,7,11-12,14-16H,5-6,8H2,1H3
InChIKeyNUDIRSGZNXQKFC-UHFFFAOYSA-N
XLogP1.43
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol
CID 171891534
4-(methylamino)-1-(3-trimethylsilylphenyl)butane-1,2-diol
CID 171890466
1-(3-azidophenyl)-4-(methylamino)butane-1,2-diol
CID 171890356
1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889814
4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanamide
CID 171898699
4-(methylamino)-1-(3-piperidin-1-ylphenyl)butane-1,2-diol
CID 171891043
1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889799
1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889797
N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171884117
N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide
CID 171882570
ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171896907
1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890117

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-[3-(chloromethyl)phenyl]-4-(methylamino)butane-1,2-diol (CID 171889742) is 1-[3-(chloromethyl)phenyl]-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-[3-(chloromethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-[3-(chloromethyl)phenyl]-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1cccc(CCl)c1.
What is the InChIKey of 1-[3-(chloromethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The InChIKey is NUDIRSGZNXQKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-14-6-5-11(15)12(16)10-4-2-3-9(7-10)8-13/h2-4,7,11-12,14-16H,5-6,8H2,1H3.
What are the key properties of 1-[3-(chloromethyl)phenyl]-4-(methylamino)butane-1,2-diol?
1-[3-(chloromethyl)phenyl]-4-(methylamino)butane-1,2-diol has a molecular weight of 243.73 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)phenyl]-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171889742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).