2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-4-chlorophenol

C16H22ClNO — CID 43095886

IUPAC2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-4-chlorophenol
SMILESCC(NCc1cc(Cl)ccc1O)C1CC2CCC1C2
InChIInChI=1S/C16H22ClNO/c1-10(15-7-11-2-3-12(15)6-11)18-9-13-8-14(17)4-5-16(13)19/h4-5,8,10-12,15,18-19H,2-3,6-7,9H2,1H3
InChIKeyJIHJFCASOXJUPZ-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.96
Rot. Bonds4

About 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-4-chlorophenol

2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-4-chlorophenol (PubChem CID 43095886) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-4-chlorophenol
PubChem CID43095886
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-4-chlorophenol
SMILESCC(NCc1cc(Cl)ccc1O)C1CC2CCC1C2
InChIInChI=1S/C16H22ClNO/c1-10(15-7-11-2-3-12(15)6-11)18-9-13-8-14(17)4-5-16(13)19/h4-5,8,10-12,15,18-19H,2-3,6-7,9H2,1H3
InChIKeyJIHJFCASOXJUPZ-UHFFFAOYSA-N
XLogP3.96
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.96
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

1-(2-bicyclo[2.2.1]heptanyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43312604
4-chloro-2-[[[(1S)-1-cycloheptylethyl]amino]methyl]phenol
CID 81389866
(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-bromophenyl)methyl]ethanamine
CID 129428903
1-(2-bicyclo[2.2.1]heptanyl)-N-(naphthalen-1-ylmethyl)ethanamine
CID 43081550
4-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-2,6-dibromophenol
CID 103602736
(1R)-N-benzyl-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethanamine
CID 129428816
N-benzyl-1-(2-bicyclo[2.2.1]heptanyl)ethanamine
CID 43178334
1-(2-bicyclo[2.2.1]heptanyl)-N-[(2-bromo-5-fluorophenyl)methyl]ethanamine
CID 43100719
4-chloro-2-[(dicyclopropylmethylamino)methyl]phenol
CID 28661137
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376608
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376605
1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4-dichlorophenyl)ethyl]ethanamine
CID 43104674

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-4-chlorophenol?
The IUPAC name of 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-4-chlorophenol (CID 43095886) is 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-4-chlorophenol.
What is the SMILES notation for 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-4-chlorophenol?
The canonical SMILES for 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-4-chlorophenol is CC(NCc1cc(Cl)ccc1O)C1CC2CCC1C2.
What is the InChIKey of 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-4-chlorophenol?
The InChIKey is JIHJFCASOXJUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-10(15-7-11-2-3-12(15)6-11)18-9-13-8-14(17)4-5-16(13)19/h4-5,8,10-12,15,18-19H,2-3,6-7,9H2,1H3.
What are the key properties of 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-4-chlorophenol?
2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-4-chlorophenol has a molecular weight of 279.81 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-4-chlorophenol is sourced from PubChem (CID 43095886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).