(1S)-1-phenanthren-9-ylbutan-1-amine

C18H19N — CID 171232433

IUPAC(1S)-1-phenanthren-9-ylbutan-1-amine
SMILESCCC[C@H](N)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C18H19N/c1-2-7-18(19)17-12-13-8-3-4-9-14(13)15-10-5-6-11-16(15)17/h3-6,8-12,18H,2,7,19H2,1H3/t18-/m0/s1
InChIKeyIOGPCCKJMJJIPO-SFHVURJKSA-N
MW249.36 g/mol
LogP4.79
Rot. Bonds3

About (1S)-1-phenanthren-9-ylbutan-1-amine

(1S)-1-phenanthren-9-ylbutan-1-amine (PubChem CID 171232433) has the molecular formula C18H19N and a molecular weight of 249.36 g/mol. Its IUPAC name is (1S)-1-phenanthren-9-ylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-phenanthren-9-ylbutan-1-amine
PubChem CID171232433
Molecular FormulaC18H19N
Molecular Weight249.36 g/mol
Exact Mass249.15
IUPAC Name(1S)-1-phenanthren-9-ylbutan-1-amine
SMILESCCC[C@H](N)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C18H19N/c1-2-7-18(19)17-12-13-8-3-4-9-14(13)15-10-5-6-11-16(15)17/h3-6,8-12,18H,2,7,19H2,1H3/t18-/m0/s1
InChIKeyIOGPCCKJMJJIPO-SFHVURJKSA-N
XLogP4.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-3-phenanthren-9-ylpropan-1-ol
CID 171232475
(1R)-1-phenanthren-9-ylbutane-1,4-diamine
CID 171212804
(1S)-3-methyl-1-phenanthren-9-ylbutan-1-amine
CID 171232441
2-amino-2-phenanthren-9-ylethanol
CID 77130155
(1S,2R)-1-amino-1-phenanthren-9-ylhexan-2-ol
CID 171270484
(3S)-3-amino-3-phenanthren-9-ylpropanenitrile;hydrochloride
CID 171260147
(1S)-1-(4-methylnaphthalen-1-yl)butan-1-amine;hydrochloride
CID 171228525
(1R)-1-naphthalen-1-ylhexan-1-amine
CID 171212033
4-[(1S)-1-aminobutyl]naphthalen-1-ol;hydrochloride
CID 171228471
(1S,2R)-1-amino-3-methyl-1-phenanthren-9-ylpentan-2-ol
CID 171270480
(1R)-2,2-dimethyl-1-phenanthren-9-ylpropan-1-amine;hydrochloride
CID 171250653
(1S,2R)-1-amino-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride
CID 171270487

Frequently Asked Questions

What is the IUPAC name of (1S)-1-phenanthren-9-ylbutan-1-amine?
The IUPAC name of (1S)-1-phenanthren-9-ylbutan-1-amine (CID 171232433) is (1S)-1-phenanthren-9-ylbutan-1-amine.
What is the SMILES notation for (1S)-1-phenanthren-9-ylbutan-1-amine?
The canonical SMILES for (1S)-1-phenanthren-9-ylbutan-1-amine is CCC[C@H](N)c1cc2ccccc2c2ccccc12.
What is the InChIKey of (1S)-1-phenanthren-9-ylbutan-1-amine?
The InChIKey is IOGPCCKJMJJIPO-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19N/c1-2-7-18(19)17-12-13-8-3-4-9-14(13)15-10-5-6-11-16(15)17/h3-6,8-12,18H,2,7,19H2,1H3/t18-/m0/s1.
What are the key properties of (1S)-1-phenanthren-9-ylbutan-1-amine?
(1S)-1-phenanthren-9-ylbutan-1-amine has a molecular weight of 249.36 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-phenanthren-9-ylbutan-1-amine is sourced from PubChem (CID 171232433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).