3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol

C11H16ClNOS — CID 114864970

IUPAC3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSc1ccc(Cl)cc1CN
InChIInChI=1S/C11H16ClNOS/c1-8(6-14)7-15-11-3-2-10(12)4-9(11)5-13/h2-4,8,14H,5-7,13H2,1H3
InChIKeyPMOZVRZCNVRBNI-UHFFFAOYSA-N
MW245.77 g/mol
LogP2.52
Rot. Bonds5

About 3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol

3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol (PubChem CID 114864970) has the molecular formula C11H16ClNOS and a molecular weight of 245.77 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol
PubChem CID114864970
Molecular FormulaC11H16ClNOS
Molecular Weight245.77 g/mol
Exact Mass245.06
IUPAC Name3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSc1ccc(Cl)cc1CN
InChIInChI=1S/C11H16ClNOS/c1-8(6-14)7-15-11-3-2-10(12)4-9(11)5-13/h2-4,8,14H,5-7,13H2,1H3
InChIKeyPMOZVRZCNVRBNI-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanyl-2-methylpropan-1-ol
CID 114865683
3-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-2-methylpropan-1-ol
CID 114864971
(5-chloro-2-propan-2-ylsulfanylphenyl)methanamine;hydrochloride
CID 66878534
(2-tert-butylsulfanyl-5-chlorophenyl)methanamine
CID 62493862
4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzaldehyde
CID 114863755
[4-chloro-2-(2-methylpropylsulfanyl)phenyl]methanamine
CID 63082490
4-chloro-2-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 66104275
3-(4-amino-2-fluorophenyl)sulfanyl-2-methylpropan-1-ol
CID 66103511
3-(2,5-difluorophenyl)sulfanyl-2-methylpropan-1-ol
CID 115870910
3-[4-(1-aminoethyl)-2-fluorophenyl]sulfanyl-2-methylpropan-1-ol
CID 66104063
3-chloro-N'-hydroxy-4-(3-hydroxy-2-methylpropyl)sulfanylbenzenecarboximidamide
CID 77112739
(2R)-1-[2-(aminomethyl)-5-chlorophenyl]propan-2-ol
CID 151263607

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol (CID 114864970) is 3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol is CC(CO)CSc1ccc(Cl)cc1CN.
What is the InChIKey of 3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is PMOZVRZCNVRBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNOS/c1-8(6-14)7-15-11-3-2-10(12)4-9(11)5-13/h2-4,8,14H,5-7,13H2,1H3.
What are the key properties of 3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol?
3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol has a molecular weight of 245.77 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-4-chlorophenyl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 114864970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).