4-(chloromethyl)-2-(1,2-diaminoethyl)-6-methylphenol

C10H15ClN2O — CID 77131244

IUPAC4-(chloromethyl)-2-(1,2-diaminoethyl)-6-methylphenol
SMILESCc1cc(CCl)cc(C(N)CN)c1O
InChIInChI=1S/C10H15ClN2O/c1-6-2-7(4-11)3-8(10(6)14)9(13)5-12/h2-3,9,14H,4-5,12-13H2,1H3
InChIKeyMYVISDOKUVOIPA-UHFFFAOYSA-N
MW214.70 g/mol
LogP1.40
Rot. Bonds3

About 4-(chloromethyl)-2-(1,2-diaminoethyl)-6-methylphenol

4-(chloromethyl)-2-(1,2-diaminoethyl)-6-methylphenol (PubChem CID 77131244) has the molecular formula C10H15ClN2O and a molecular weight of 214.70 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(1,2-diaminoethyl)-6-methylphenol.

Molecular Properties

Compound Name4-(chloromethyl)-2-(1,2-diaminoethyl)-6-methylphenol
PubChem CID77131244
Molecular FormulaC10H15ClN2O
Molecular Weight214.70 g/mol
Exact Mass214.09
IUPAC Name4-(chloromethyl)-2-(1,2-diaminoethyl)-6-methylphenol
SMILESCc1cc(CCl)cc(C(N)CN)c1O
InChIInChI=1S/C10H15ClN2O/c1-6-2-7(4-11)3-8(10(6)14)9(13)5-12/h2-3,9,14H,4-5,12-13H2,1H3
InChIKeyMYVISDOKUVOIPA-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1,2-diaminoethyl]-4-iodo-6-methylphenol
CID 131026853
2-(2-amino-1-hydroxyethyl)-4-ethyl-6-methylphenol
CID 83879423
2-bromo-6-[(1R)-1,2-diaminoethyl]-3,4-dimethylphenol
CID 130611702
4-[(1R)-1,2-diaminoethyl]-2,6-dimethylphenol
CID 66516147
2-amino-6-[(1R)-1,2-diaminoethyl]-4-methylphenol
CID 66516744
2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride
CID 171212487
2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214989
2-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-6-methylphenol
CID 66515433
2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride
CID 171234640
2-[(1S)-1,2-diaminoethyl]-4-(hydroxymethyl)phenol
CID 55264057
4-amino-2-[(1S)-1,2-diaminoethyl]-5-methylphenol
CID 130658833
4-(3-aminopropyl)-2-(difluoromethyl)-6-methylphenol
CID 117306626

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(1,2-diaminoethyl)-6-methylphenol?
The IUPAC name of 4-(chloromethyl)-2-(1,2-diaminoethyl)-6-methylphenol (CID 77131244) is 4-(chloromethyl)-2-(1,2-diaminoethyl)-6-methylphenol.
What is the SMILES notation for 4-(chloromethyl)-2-(1,2-diaminoethyl)-6-methylphenol?
The canonical SMILES for 4-(chloromethyl)-2-(1,2-diaminoethyl)-6-methylphenol is Cc1cc(CCl)cc(C(N)CN)c1O.
What is the InChIKey of 4-(chloromethyl)-2-(1,2-diaminoethyl)-6-methylphenol?
The InChIKey is MYVISDOKUVOIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O/c1-6-2-7(4-11)3-8(10(6)14)9(13)5-12/h2-3,9,14H,4-5,12-13H2,1H3.
What are the key properties of 4-(chloromethyl)-2-(1,2-diaminoethyl)-6-methylphenol?
4-(chloromethyl)-2-(1,2-diaminoethyl)-6-methylphenol has a molecular weight of 214.70 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(1,2-diaminoethyl)-6-methylphenol is sourced from PubChem (CID 77131244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).