(1R)-1-phenanthren-9-ylbutane-1,4-diamine

C18H20N2 — CID 171212804

IUPAC(1R)-1-phenanthren-9-ylbutane-1,4-diamine
SMILESNCCC[C@@H](N)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C18H20N2/c19-11-5-10-18(20)17-12-13-6-1-2-7-14(13)15-8-3-4-9-16(15)17/h1-4,6-9,12,18H,5,10-11,19-20H2/t18-/m1/s1
InChIKeyFFHVSEUKTCNXBG-GOSISDBHSA-N
MW264.37 g/mol
LogP3.73
Rot. Bonds4

About (1R)-1-phenanthren-9-ylbutane-1,4-diamine

(1R)-1-phenanthren-9-ylbutane-1,4-diamine (PubChem CID 171212804) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is (1R)-1-phenanthren-9-ylbutane-1,4-diamine.

Molecular Properties

Compound Name(1R)-1-phenanthren-9-ylbutane-1,4-diamine
PubChem CID171212804
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name(1R)-1-phenanthren-9-ylbutane-1,4-diamine
SMILESNCCC[C@@H](N)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C18H20N2/c19-11-5-10-18(20)17-12-13-6-1-2-7-14(13)15-8-3-4-9-16(15)17/h1-4,6-9,12,18H,5,10-11,19-20H2/t18-/m1/s1
InChIKeyFFHVSEUKTCNXBG-GOSISDBHSA-N
XLogP3.73
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-phenanthren-9-ylbutan-1-amine
CID 171232433
(3S)-3-amino-3-phenanthren-9-ylpropan-1-ol
CID 171232475
2-amino-2-phenanthren-9-ylethanol
CID 77130155
(1R)-1-(4-methylnaphthalen-1-yl)butane-1,4-diamine
CID 171208933
(1S)-3-methyl-1-phenanthren-9-ylbutan-1-amine
CID 171232441
(3S)-3-amino-3-phenanthren-9-ylpropanenitrile;hydrochloride
CID 171260147
(1R)-1-anthracen-9-ylpentane-1,5-diamine;hydrochloride
CID 171197562
(1S,2R)-1-amino-1-phenanthren-9-ylhexan-2-ol
CID 171270484
(1R)-1-(2-iodophenyl)butane-1,4-diamine
CID 171210506
(1R)-1-naphthalen-1-ylhexan-1-amine
CID 171212033
(1R)-1-quinolin-4-ylbutane-1,4-diamine;hydrochloride
CID 171216978
(1S,2R)-1-amino-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride
CID 171270487

Frequently Asked Questions

What is the IUPAC name of (1R)-1-phenanthren-9-ylbutane-1,4-diamine?
The IUPAC name of (1R)-1-phenanthren-9-ylbutane-1,4-diamine (CID 171212804) is (1R)-1-phenanthren-9-ylbutane-1,4-diamine.
What is the SMILES notation for (1R)-1-phenanthren-9-ylbutane-1,4-diamine?
The canonical SMILES for (1R)-1-phenanthren-9-ylbutane-1,4-diamine is NCCC[C@@H](N)c1cc2ccccc2c2ccccc12.
What is the InChIKey of (1R)-1-phenanthren-9-ylbutane-1,4-diamine?
The InChIKey is FFHVSEUKTCNXBG-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20N2/c19-11-5-10-18(20)17-12-13-6-1-2-7-14(13)15-8-3-4-9-16(15)17/h1-4,6-9,12,18H,5,10-11,19-20H2/t18-/m1/s1.
What are the key properties of (1R)-1-phenanthren-9-ylbutane-1,4-diamine?
(1R)-1-phenanthren-9-ylbutane-1,4-diamine has a molecular weight of 264.37 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-phenanthren-9-ylbutane-1,4-diamine is sourced from PubChem (CID 171212804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).