4-(methylamino)-1-phenanthren-9-ylbutane-1,2-diol

C19H21NO2 — CID 171891241

IUPAC4-(methylamino)-1-phenanthren-9-ylbutane-1,2-diol
SMILESCNCCC(O)C(O)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C19H21NO2/c1-20-11-10-18(21)19(22)17-12-13-6-2-3-7-14(13)15-8-4-5-9-16(15)17/h2-9,12,18-22H,10-11H2,1H3
InChIKeyFXVIWLJHKKVREQ-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.00
Rot. Bonds5

About 4-(methylamino)-1-phenanthren-9-ylbutane-1,2-diol

4-(methylamino)-1-phenanthren-9-ylbutane-1,2-diol (PubChem CID 171891241) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-(methylamino)-1-phenanthren-9-ylbutane-1,2-diol.

Molecular Properties

Compound Name4-(methylamino)-1-phenanthren-9-ylbutane-1,2-diol
PubChem CID171891241
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name4-(methylamino)-1-phenanthren-9-ylbutane-1,2-diol
SMILESCNCCC(O)C(O)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C19H21NO2/c1-20-11-10-18(21)19(22)17-12-13-6-2-3-7-14(13)15-8-4-5-9-16(15)17/h2-9,12,18-22H,10-11H2,1H3
InChIKeyFXVIWLJHKKVREQ-UHFFFAOYSA-N
XLogP3.00
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol
CID 171890262
3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile
CID 171901989
1-isoquinolin-1-yl-4-(methylamino)butane-1,2-diol
CID 171890434
4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol
CID 171889747
1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889770
1-(2-hydrazinylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889879
1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171890149
methyl 2,3-dihydroxy-3-phenanthren-9-ylpropanoate
CID 171865077
(1S,2R)-1-amino-1-phenanthren-9-ylhexan-2-ol
CID 171270484
(1S,2R)-1-amino-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride
CID 171270487
N-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide
CID 171890704
3-(methylamino)-1-naphthalen-1-ylpropane-1,2-diol
CID 171858135

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-phenanthren-9-ylbutane-1,2-diol?
The IUPAC name of 4-(methylamino)-1-phenanthren-9-ylbutane-1,2-diol (CID 171891241) is 4-(methylamino)-1-phenanthren-9-ylbutane-1,2-diol.
What is the SMILES notation for 4-(methylamino)-1-phenanthren-9-ylbutane-1,2-diol?
The canonical SMILES for 4-(methylamino)-1-phenanthren-9-ylbutane-1,2-diol is CNCCC(O)C(O)c1cc2ccccc2c2ccccc12.
What is the InChIKey of 4-(methylamino)-1-phenanthren-9-ylbutane-1,2-diol?
The InChIKey is FXVIWLJHKKVREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-20-11-10-18(21)19(22)17-12-13-6-2-3-7-14(13)15-8-4-5-9-16(15)17/h2-9,12,18-22H,10-11H2,1H3.
What are the key properties of 4-(methylamino)-1-phenanthren-9-ylbutane-1,2-diol?
4-(methylamino)-1-phenanthren-9-ylbutane-1,2-diol has a molecular weight of 295.38 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-phenanthren-9-ylbutane-1,2-diol is sourced from PubChem (CID 171891241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).