(1R)-1-anthracen-9-ylbut-3-en-1-amine;hydrochloride

C18H18ClN — CID 171197568

IUPAC(1R)-1-anthracen-9-ylbut-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1c2ccccc2cc2ccccc12.Cl
InChIInChI=1S/C18H17N.ClH/c1-2-7-17(19)18-15-10-5-3-8-13(15)12-14-9-4-6-11-16(14)18;/h2-6,8-12,17H,1,7,19H2;1H/t17-;/m1./s1
InChIKeyMTBFUZKANUGJIU-UNTBIKODSA-N
MW283.80 g/mol
LogP4.99
Rot. Bonds3

About (1R)-1-anthracen-9-ylbut-3-en-1-amine;hydrochloride

(1R)-1-anthracen-9-ylbut-3-en-1-amine;hydrochloride (PubChem CID 171197568) has the molecular formula C18H18ClN and a molecular weight of 283.80 g/mol. Its IUPAC name is (1R)-1-anthracen-9-ylbut-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-anthracen-9-ylbut-3-en-1-amine;hydrochloride
PubChem CID171197568
Molecular FormulaC18H18ClN
Molecular Weight283.80 g/mol
Exact Mass283.11
IUPAC Name(1R)-1-anthracen-9-ylbut-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1c2ccccc2cc2ccccc12.Cl
InChIInChI=1S/C18H17N.ClH/c1-2-7-17(19)18-15-10-5-3-8-13(15)12-14-9-4-6-11-16(14)18;/h2-6,8-12,17H,1,7,19H2;1H/t17-;/m1./s1
InChIKeyMTBFUZKANUGJIU-UNTBIKODSA-N
XLogP4.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-aminobut-3-enyl]naphthalen-2-ol;hydrochloride
CID 171232050
9-(1-phenylbut-3-enyl)anthracene
CID 132849936
(1S)-1-anthracen-9-yl-2-fluoroethanamine
CID 171197554
(2S)-2-amino-2-anthracen-9-ylethanol
CID 11623207
(1R)-1-anthracen-9-ylpentane-1,5-diamine;hydrochloride
CID 171197562
ethyl (3R)-3-amino-3-anthracen-9-ylpropanoate;hydrochloride
CID 171197606
4-[(1R)-1-aminobut-3-enyl]naphthalen-1-ol;hydrochloride
CID 171208887
(1R)-1-(1-benzothiophen-3-yl)but-3-en-1-amine;hydrochloride
CID 171205013
(1S)-1-(2,6-dimethoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171220704
(1R)-1-(1-methylindol-3-yl)but-3-en-1-amine;hydrochloride
CID 171206886
(1S)-1-quinolin-3-ylbut-3-en-1-amine
CID 55271973
(1R)-1-(6-bromo-2-pyridinyl)but-3-en-1-amine;hydrochloride
CID 171203392

Frequently Asked Questions

What is the IUPAC name of (1R)-1-anthracen-9-ylbut-3-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-anthracen-9-ylbut-3-en-1-amine;hydrochloride (CID 171197568) is (1R)-1-anthracen-9-ylbut-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-anthracen-9-ylbut-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-anthracen-9-ylbut-3-en-1-amine;hydrochloride is C=CC[C@@H](N)c1c2ccccc2cc2ccccc12.Cl.
What is the InChIKey of (1R)-1-anthracen-9-ylbut-3-en-1-amine;hydrochloride?
The InChIKey is MTBFUZKANUGJIU-UNTBIKODSA-N. The full InChI is InChI=1S/C18H17N.ClH/c1-2-7-17(19)18-15-10-5-3-8-13(15)12-14-9-4-6-11-16(14)18;/h2-6,8-12,17H,1,7,19H2;1H/t17-;/m1./s1.
What are the key properties of (1R)-1-anthracen-9-ylbut-3-en-1-amine;hydrochloride?
(1R)-1-anthracen-9-ylbut-3-en-1-amine;hydrochloride has a molecular weight of 283.80 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-anthracen-9-ylbut-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171197568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).