3-amino-1-[3-[(1-hydroxycyclohexyl)-methylamino]phenyl]propan-1-one

C16H24N2O2 — CID 67296576

IUPAC3-amino-1-[3-[(1-hydroxycyclohexyl)-methylamino]phenyl]propan-1-one
SMILESCN(c1cccc(C(=O)CCN)c1)C1(O)CCCCC1
InChIInChI=1S/C16H24N2O2/c1-18(16(20)9-3-2-4-10-16)14-7-5-6-13(12-14)15(19)8-11-17/h5-7,12,20H,2-4,8-11,17H2,1H3
InChIKeyLXXMKTDQYVFDCR-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.31
Rot. Bonds5

About 3-amino-1-[3-[(1-hydroxycyclohexyl)-methylamino]phenyl]propan-1-one

3-amino-1-[3-[(1-hydroxycyclohexyl)-methylamino]phenyl]propan-1-one (PubChem CID 67296576) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-amino-1-[3-[(1-hydroxycyclohexyl)-methylamino]phenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-[(1-hydroxycyclohexyl)-methylamino]phenyl]propan-1-one
PubChem CID67296576
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-amino-1-[3-[(1-hydroxycyclohexyl)-methylamino]phenyl]propan-1-one
SMILESCN(c1cccc(C(=O)CCN)c1)C1(O)CCCCC1
InChIInChI=1S/C16H24N2O2/c1-18(16(20)9-3-2-4-10-16)14-7-5-6-13(12-14)15(19)8-11-17/h5-7,12,20H,2-4,8-11,17H2,1H3
InChIKeyLXXMKTDQYVFDCR-UHFFFAOYSA-N
XLogP2.31
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[3-[(1-hydroxycyclopentyl)methylamino]phenyl]propan-1-one
CID 46195405
3-amino-1-[3-[(1-hydroxycyclopentyl)methylsulfinyl]phenyl]propan-1-one
CID 143954832
1-[3-(dimethylamino)phenyl]butan-1-one
CID 67236885
3-amino-1-(3-cycloheptylphenyl)propan-1-one
CID 117365936
3-(dimethylamino)-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 65123540
3-amino-1-[3-(cyclohexylmethylsulfinyl)phenyl]propan-1-one
CID 59280882
3-amino-1-(3-bromophenyl)propan-1-one;hydrochloride
CID 91971197
3-(dimethylamino)-N-[[1-(dimethylamino)cyclohexyl]methyl]benzamide
CID 2108139
1-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]butan-1-one
CID 69097313
ethyl 5-[3-(dimethylamino)phenyl]-5-oxopentanoate
CID 24727630
1-[3-(dimethylamino)phenyl]propan-1-one;hydrochloride
CID 18686743
3-amino-1-[3-(fluoromethyl)phenyl]propan-1-one
CID 117278674

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-[(1-hydroxycyclohexyl)-methylamino]phenyl]propan-1-one?
The IUPAC name of 3-amino-1-[3-[(1-hydroxycyclohexyl)-methylamino]phenyl]propan-1-one (CID 67296576) is 3-amino-1-[3-[(1-hydroxycyclohexyl)-methylamino]phenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[3-[(1-hydroxycyclohexyl)-methylamino]phenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[3-[(1-hydroxycyclohexyl)-methylamino]phenyl]propan-1-one is CN(c1cccc(C(=O)CCN)c1)C1(O)CCCCC1.
What is the InChIKey of 3-amino-1-[3-[(1-hydroxycyclohexyl)-methylamino]phenyl]propan-1-one?
The InChIKey is LXXMKTDQYVFDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-18(16(20)9-3-2-4-10-16)14-7-5-6-13(12-14)15(19)8-11-17/h5-7,12,20H,2-4,8-11,17H2,1H3.
What are the key properties of 3-amino-1-[3-[(1-hydroxycyclohexyl)-methylamino]phenyl]propan-1-one?
3-amino-1-[3-[(1-hydroxycyclohexyl)-methylamino]phenyl]propan-1-one has a molecular weight of 276.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-[(1-hydroxycyclohexyl)-methylamino]phenyl]propan-1-one is sourced from PubChem (CID 67296576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).