3-[2-(aminomethyl)-5-chlorophenyl]sulfanylbutan-1-ol

C11H16ClNOS — CID 114864987

IUPAC3-[2-(aminomethyl)-5-chlorophenyl]sulfanylbutan-1-ol
SMILESCC(CCO)Sc1cc(Cl)ccc1CN
InChIInChI=1S/C11H16ClNOS/c1-8(4-5-14)15-11-6-10(12)3-2-9(11)7-13/h2-3,6,8,14H,4-5,7,13H2,1H3
InChIKeyUOMJSRACTFQHET-UHFFFAOYSA-N
MW245.77 g/mol
LogP2.66
Rot. Bonds5

About 3-[2-(aminomethyl)-5-chlorophenyl]sulfanylbutan-1-ol

3-[2-(aminomethyl)-5-chlorophenyl]sulfanylbutan-1-ol (PubChem CID 114864987) has the molecular formula C11H16ClNOS and a molecular weight of 245.77 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-5-chlorophenyl]sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[2-(aminomethyl)-5-chlorophenyl]sulfanylbutan-1-ol
PubChem CID114864987
Molecular FormulaC11H16ClNOS
Molecular Weight245.77 g/mol
Exact Mass245.06
IUPAC Name3-[2-(aminomethyl)-5-chlorophenyl]sulfanylbutan-1-ol
SMILESCC(CCO)Sc1cc(Cl)ccc1CN
InChIInChI=1S/C11H16ClNOS/c1-8(4-5-14)15-11-6-10(12)3-2-9(11)7-13/h2-3,6,8,14H,4-5,7,13H2,1H3
InChIKeyUOMJSRACTFQHET-UHFFFAOYSA-N
XLogP2.66
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.77
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-chloro-2-(2-methylpropylsulfanyl)phenyl]methanamine
CID 63082490
(2R)-1-[2-(aminomethyl)-5-chlorophenyl]propan-2-ol
CID 151263607
(5-chloro-2-propan-2-ylsulfanylphenyl)methanamine;hydrochloride
CID 66878534
4-(2,4-dichlorophenyl)-3-methylbutan-1-ol
CID 67212453
3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol
CID 114864970
2,4-bis[2-(aminomethyl)-5-chlorophenyl]pentan-3-one
CID 151068715
3-(4-chlorophenyl)sulfanylbutan-1-amine
CID 60914334
[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]methanamine
CID 55180213
3-(2-amino-4-bromophenyl)sulfanylbutan-1-ol
CID 66103687
4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N-methylbenzenesulfonamide
CID 82901625
4-(2-amino-4-chlorophenyl)sulfanylpentanoic acid
CID 62213803
2-[4-chloro-2-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107762530

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-5-chlorophenyl]sulfanylbutan-1-ol?
The IUPAC name of 3-[2-(aminomethyl)-5-chlorophenyl]sulfanylbutan-1-ol (CID 114864987) is 3-[2-(aminomethyl)-5-chlorophenyl]sulfanylbutan-1-ol.
What is the SMILES notation for 3-[2-(aminomethyl)-5-chlorophenyl]sulfanylbutan-1-ol?
The canonical SMILES for 3-[2-(aminomethyl)-5-chlorophenyl]sulfanylbutan-1-ol is CC(CCO)Sc1cc(Cl)ccc1CN.
What is the InChIKey of 3-[2-(aminomethyl)-5-chlorophenyl]sulfanylbutan-1-ol?
The InChIKey is UOMJSRACTFQHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c1-8(4-5-14)15-11-6-10(12)3-2-9(11)7-13/h2-3,6,8,14H,4-5,7,13H2,1H3.
What are the key properties of 3-[2-(aminomethyl)-5-chlorophenyl]sulfanylbutan-1-ol?
3-[2-(aminomethyl)-5-chlorophenyl]sulfanylbutan-1-ol has a molecular weight of 245.77 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-5-chlorophenyl]sulfanylbutan-1-ol is sourced from PubChem (CID 114864987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).