3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol

C12H18ClNO — CID 75361231

IUPAC3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol
SMILESCC(C)C(C)NCc1c(O)cccc1Cl
InChIInChI=1S/C12H18ClNO/c1-8(2)9(3)14-7-10-11(13)5-4-6-12(10)15/h4-6,8-9,14-15H,7H2,1-3H3
InChIKeyMIQSATSIOCTQJM-UHFFFAOYSA-N
MW227.73 g/mol
LogP3.18
Rot. Bonds4

About 3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol

3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol (PubChem CID 75361231) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol
PubChem CID75361231
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol
SMILESCC(C)C(C)NCc1c(O)cccc1Cl
InChIInChI=1S/C12H18ClNO/c1-8(2)9(3)14-7-10-11(13)5-4-6-12(10)15/h4-6,8-9,14-15H,7H2,1-3H3
InChIKeyMIQSATSIOCTQJM-UHFFFAOYSA-N
XLogP3.18
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-chloro-2-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenol
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2-[(2-chloro-6-hydroxyphenyl)methylamino]-N-methylpropanamide
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3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol
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3-chloro-2-[(1-thiophen-2-ylethylamino)methyl]phenol
CID 78959997
3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol
CID 78959248
3-chloro-2-[(1-ethoxypropan-2-ylamino)methyl]phenol
CID 78960257
3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol
CID 106227360
3-chloro-2-[(1-cyclohexylethylamino)methyl]phenol
CID 79032182
2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol
CID 114318274
3-chloro-2-[[1-(oxan-4-yl)ethylamino]methyl]phenol
CID 103768982

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol?
The IUPAC name of 3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol (CID 75361231) is 3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol is CC(C)C(C)NCc1c(O)cccc1Cl.
What is the InChIKey of 3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol?
The InChIKey is MIQSATSIOCTQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-8(2)9(3)14-7-10-11(13)5-4-6-12(10)15/h4-6,8-9,14-15H,7H2,1-3H3.
What are the key properties of 3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol?
3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol has a molecular weight of 227.73 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol is sourced from PubChem (CID 75361231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).