4-chloro-2-[[[(1S)-1-cycloheptylethyl]amino]methyl]phenol

C16H24ClNO — CID 81389866

IUPAC4-chloro-2-[[[(1S)-1-cycloheptylethyl]amino]methyl]phenol
SMILESC[C@H](NCc1cc(Cl)ccc1O)C1CCCCCC1
InChIInChI=1S/C16H24ClNO/c1-12(13-6-4-2-3-5-7-13)18-11-14-10-15(17)8-9-16(14)19/h8-10,12-13,18-19H,2-7,11H2,1H3/t12-/m0/s1
InChIKeyPPDPVKJCJKHOFP-LBPRGKRZSA-N
MW281.83 g/mol
LogP4.49
Rot. Bonds4

About 4-chloro-2-[[[(1S)-1-cycloheptylethyl]amino]methyl]phenol

4-chloro-2-[[[(1S)-1-cycloheptylethyl]amino]methyl]phenol (PubChem CID 81389866) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is 4-chloro-2-[[[(1S)-1-cycloheptylethyl]amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[[(1S)-1-cycloheptylethyl]amino]methyl]phenol
PubChem CID81389866
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name4-chloro-2-[[[(1S)-1-cycloheptylethyl]amino]methyl]phenol
SMILESC[C@H](NCc1cc(Cl)ccc1O)C1CCCCCC1
InChIInChI=1S/C16H24ClNO/c1-12(13-6-4-2-3-5-7-13)18-11-14-10-15(17)8-9-16(14)19/h8-10,12-13,18-19H,2-7,11H2,1H3/t12-/m0/s1
InChIKeyPPDPVKJCJKHOFP-LBPRGKRZSA-N
XLogP4.49
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 54.49
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

(1S)-1-cyclohexyl-N-[(2,5-dichlorophenyl)methyl]ethanamine
CID 81384496
2-[[[(1S)-1-cyclopentylethyl]amino]methyl]phenol
CID 81386738
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzene-1,2,3-triol
CID 107730932
4-chloro-2-[(dicyclopropylmethylamino)methyl]phenol
CID 28661137
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 81384533
2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-4-chlorophenol
CID 43095886
6-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81391191
(1S)-N-[(3-chlorophenyl)methyl]-1-cycloheptylethanamine
CID 81388927
4-chloro-2-[(cyclohexylmethylamino)methyl]phenol
CID 25163929
1-cyclopentyl-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 63794443
3-chloro-2-[(1-cyclohexylethylamino)methyl]phenol
CID 79032182
1-cyclohexyl-N-[(3,5-dichlorophenyl)methyl]ethanamine
CID 63478348

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[[(1S)-1-cycloheptylethyl]amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[[(1S)-1-cycloheptylethyl]amino]methyl]phenol (CID 81389866) is 4-chloro-2-[[[(1S)-1-cycloheptylethyl]amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[[(1S)-1-cycloheptylethyl]amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[[(1S)-1-cycloheptylethyl]amino]methyl]phenol is C[C@H](NCc1cc(Cl)ccc1O)C1CCCCCC1.
What is the InChIKey of 4-chloro-2-[[[(1S)-1-cycloheptylethyl]amino]methyl]phenol?
The InChIKey is PPDPVKJCJKHOFP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24ClNO/c1-12(13-6-4-2-3-5-7-13)18-11-14-10-15(17)8-9-16(14)19/h8-10,12-13,18-19H,2-7,11H2,1H3/t12-/m0/s1.
What are the key properties of 4-chloro-2-[[[(1S)-1-cycloheptylethyl]amino]methyl]phenol?
4-chloro-2-[[[(1S)-1-cycloheptylethyl]amino]methyl]phenol has a molecular weight of 281.83 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[[(1S)-1-cycloheptylethyl]amino]methyl]phenol is sourced from PubChem (CID 81389866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).