1,3-diamino-2-(3-chloro-2-methylphenyl)propan-2-ol

C10H15ClN2O — CID 57039824

IUPAC1,3-diamino-2-(3-chloro-2-methylphenyl)propan-2-ol
SMILESCc1c(Cl)cccc1C(O)(CN)CN
InChIInChI=1S/C10H15ClN2O/c1-7-8(3-2-4-9(7)11)10(14,5-12)6-13/h2-4,14H,5-6,12-13H2,1H3
InChIKeyHYFCBBJXPGZQEU-UHFFFAOYSA-N
MW214.70 g/mol
LogP0.75
Rot. Bonds3

About 1,3-diamino-2-(3-chloro-2-methylphenyl)propan-2-ol

1,3-diamino-2-(3-chloro-2-methylphenyl)propan-2-ol (PubChem CID 57039824) has the molecular formula C10H15ClN2O and a molecular weight of 214.70 g/mol. Its IUPAC name is 1,3-diamino-2-(3-chloro-2-methylphenyl)propan-2-ol.

Molecular Properties

Compound Name1,3-diamino-2-(3-chloro-2-methylphenyl)propan-2-ol
PubChem CID57039824
Molecular FormulaC10H15ClN2O
Molecular Weight214.70 g/mol
Exact Mass214.09
IUPAC Name1,3-diamino-2-(3-chloro-2-methylphenyl)propan-2-ol
SMILESCc1c(Cl)cccc1C(O)(CN)CN
InChIInChI=1S/C10H15ClN2O/c1-7-8(3-2-4-9(7)11)10(14,5-12)6-13/h2-4,14H,5-6,12-13H2,1H3
InChIKeyHYFCBBJXPGZQEU-UHFFFAOYSA-N
XLogP0.75
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.70
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-2-(3-chloro-2-methylphenyl)propan-2-ol?
The IUPAC name of 1,3-diamino-2-(3-chloro-2-methylphenyl)propan-2-ol (CID 57039824) is 1,3-diamino-2-(3-chloro-2-methylphenyl)propan-2-ol.
What is the SMILES notation for 1,3-diamino-2-(3-chloro-2-methylphenyl)propan-2-ol?
The canonical SMILES for 1,3-diamino-2-(3-chloro-2-methylphenyl)propan-2-ol is Cc1c(Cl)cccc1C(O)(CN)CN.
What is the InChIKey of 1,3-diamino-2-(3-chloro-2-methylphenyl)propan-2-ol?
The InChIKey is HYFCBBJXPGZQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O/c1-7-8(3-2-4-9(7)11)10(14,5-12)6-13/h2-4,14H,5-6,12-13H2,1H3.
What are the key properties of 1,3-diamino-2-(3-chloro-2-methylphenyl)propan-2-ol?
1,3-diamino-2-(3-chloro-2-methylphenyl)propan-2-ol has a molecular weight of 214.70 g/mol, XLogP of 0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-2-(3-chloro-2-methylphenyl)propan-2-ol is sourced from PubChem (CID 57039824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).