3-(4-amino-2-chloro-5-methylphenyl)prop-2-yn-1-ol

C10H10ClNO — CID 169485013

IUPAC3-(4-amino-2-chloro-5-methylphenyl)prop-2-yn-1-ol
SMILESCc1cc(C#CCO)c(Cl)cc1N
InChIInChI=1S/C10H10ClNO/c1-7-5-8(3-2-4-13)9(11)6-10(7)12/h5-6,13H,4,12H2,1H3
InChIKeyVHMNEKOURJNCFC-UHFFFAOYSA-N
MW195.65 g/mol
LogP1.57
Rot. Bonds

About 3-(4-amino-2-chloro-5-methylphenyl)prop-2-yn-1-ol

3-(4-amino-2-chloro-5-methylphenyl)prop-2-yn-1-ol (PubChem CID 169485013) has the molecular formula C10H10ClNO and a molecular weight of 195.65 g/mol. Its IUPAC name is 3-(4-amino-2-chloro-5-methylphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(4-amino-2-chloro-5-methylphenyl)prop-2-yn-1-ol
PubChem CID169485013
Molecular FormulaC10H10ClNO
Molecular Weight195.65 g/mol
Exact Mass195.05
IUPAC Name3-(4-amino-2-chloro-5-methylphenyl)prop-2-yn-1-ol
SMILESCc1cc(C#CCO)c(Cl)cc1N
InChIInChI=1S/C10H10ClNO/c1-7-5-8(3-2-4-13)9(11)6-10(7)12/h5-6,13H,4,12H2,1H3
InChIKeyVHMNEKOURJNCFC-UHFFFAOYSA-N
XLogP1.57
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-5-bromophenyl)prop-2-yn-1-ol
CID 154573956
acetic acid;3-[2-(3-hydroxyprop-1-ynyl)-4,5-dimethylphenyl]prop-2-yn-1-ol
CID 71319085
4-(4-amino-2,5-dichlorophenyl)but-3-ynamide
CID 170473099
3-(3,4-diamino-5-methylphenyl)prop-2-yn-1-ol
CID 169484976
3-(2-bromo-4-methylphenyl)prop-2-yn-1-ol
CID 169485829
4-(4-amino-2-chloro-5-methylphenyl)-5-chloro-2-methylaniline
CID 19845090
4-[(4-amino-2-chloro-5-methylphenyl)methyl]-5-chloro-2-methylaniline
CID 14178169
4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane
CID 143783958
4-chloro-3-(3-hydroxyprop-1-ynyl)benzonitrile
CID 169485014
3-(2-amino-5-chloro-3-pyridinyl)prop-2-yn-1-ol
CID 169484741
5-(2-chloro-4,5-difluorophenyl)pent-4-yn-1-ol
CID 107476752
3-(2-methylphenyl)prop-2-yn-1-ol
CID 45156701

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-chloro-5-methylphenyl)prop-2-yn-1-ol?
The IUPAC name of 3-(4-amino-2-chloro-5-methylphenyl)prop-2-yn-1-ol (CID 169485013) is 3-(4-amino-2-chloro-5-methylphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(4-amino-2-chloro-5-methylphenyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(4-amino-2-chloro-5-methylphenyl)prop-2-yn-1-ol is Cc1cc(C#CCO)c(Cl)cc1N.
What is the InChIKey of 3-(4-amino-2-chloro-5-methylphenyl)prop-2-yn-1-ol?
The InChIKey is VHMNEKOURJNCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO/c1-7-5-8(3-2-4-13)9(11)6-10(7)12/h5-6,13H,4,12H2,1H3.
What are the key properties of 3-(4-amino-2-chloro-5-methylphenyl)prop-2-yn-1-ol?
3-(4-amino-2-chloro-5-methylphenyl)prop-2-yn-1-ol has a molecular weight of 195.65 g/mol, XLogP of 1.57, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-chloro-5-methylphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 169485013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).